19 20 0 0 0 0 0 0 0 0 1 V2000 4.6068 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40307 > 2325 > 22325 > 1_TOXCST_v2c > C14H11Cl3O2 > 317.5949 > defined organic > parent > tested chemical > 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane (HPTE) > 2971-36-0 > single chemical compound > blank > 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol > C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl > C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl > InChI=1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H > IUGDILGOLSSKNE-UHFFFAOYAH > Phase I testing in progress > blank $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.7574 -3.9915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -2.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -3.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 40308 > 442 > 20442 > 2_TOXCST_v2c > C8H6Cl2O3 > 221.0374 > defined organic > parent > tested chemical > 2,4-D > 94-75-7 > single chemical compound > (2,4-dichlorophenoxy)acetic acid > ClC1=C(C=CC(=C1)Cl)OCC(=O)O > ClC1=C(C=CC(=C1)Cl)OCC(=O)O > InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H > OVSKIKFHRZPJSS-WXRBYKJCCM > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.4583 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -4.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2326 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3854 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -3.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -4.0399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2326 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -1.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0798 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 -1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40326 > 4035 > 24035 > 3_TOXCST_v2c > C10H10Cl2O3 > 249.0906 > defined organic > parent > tested chemical > 2,4-DB > 94-82-6 > single chemical compound > 4-(2,4-dichlorophenoxy)butanoic acid > Clc1cc(Cl)ccc1OCCCC(O)=O > Clc1cc(Cl)ccc1OCCCC(O)=O > InChI=1/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/f/h13H > YIVXMZJTEQBPQO-NDKGDYFDCX > Phase I testing in progress $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 4.6225 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -5.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 -3.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5285 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6911 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8398 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 40310 > 12544 > 32544 > 4_TOXCST_v2c > C13H17NO4 > 251.2784 > defined organic > parent > tested chemical > 2,5-Pyridinedicarboxylic acid, dipropyl ester > 136-45-8 > single chemical compound > dipropyl pyridine-2,5-dicarboxylate > O=C(OCCC)C1=CC=C(C(OCCC)=O)N=C1 > O=C(OCCC)C1=CC=C(C(OCCC)=O)N=C1 > InChI=1/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 > IITCWRFYJWUUPC-UHFFFAOYAM > Phase I testing in progress $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 2.6607 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 40542 > 1151 > 21151 > 5_TOXCST_v2c > C12H10O > 170.2072 > defined organic > parent > tested chemical > 2-Phenylphenol > 90-43-7 > single chemical compound > biphenyl-2-ol > OC1=C(C=CC=C1)C2=CC=CC=C2 > OC1=C(C=CC=C1)C2=CC=CC=C2 > InChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H > LLEMOWNGBBNAJR-UHFFFAOYAF > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.7733 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -1.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2487 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4034 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5465 -3.3254 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 M END > 40375 > 8038 > 28038 > 6_TOXCST_v2c > C8H12INO2 > 281.0909 > defined organic > parent > tested chemical > 3-Iodo-2-propynylbutylcarbamate > 55406-53-6 > single chemical compound > 3-iodoprop-2-yn-1-yl butylcarbamate > O=C(NCCCC)OCC#CI > O=C(NCCCC)OCC#CI > InChI=1/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)/f/h10H > WYVVKGNFXHOCQV-KZFATGLACM > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.7733 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -1.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2487 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4034 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5465 -3.3254 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 M END > 40760 > 8038 > 28038 > 7_TOXCST_v2c > C8H12INO2 > 281.0909 > defined organic > parent > tested chemical > 3-Iodo-2-propynylbutylcarbamate > 55406-53-6 > single chemical compound > 3-iodoprop-2-yn-1-yl butylcarbamate > O=C(NCCCC)OCC#CI > O=C(NCCCC)OCC#CI > InChI=1/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)/f/h10H > WYVVKGNFXHOCQV-KZFATGLACM > Phase I testing in progress $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -3.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -3.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -1.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -3.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > 40314 > 17495 > 37495 > 8_TOXCST_v2c > C5H8ClN5 > 173.6035 > defined organic > parent > tested chemical > 6-Deisopropylatrazine > 1007-28-9 > single chemical compound > 6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine > ClC1=NC(NCC)=NC(N)=N1 > ClC1=NC(NCC)=NC(N)=N1 > InChI=1/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/f/h8H,7H2 > IVENSCMCQBJAKW-XLKFYZMLCU > Phase I testing in progress $$$$ 69 75 0 0 1 0 0 0 0 0 1 V2000 14.1224 -12.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -14.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 -12.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9271 -12.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0782 -11.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7982 -14.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 -14.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 -10.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3581 -12.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7982 -12.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9271 -10.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3581 -14.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 -16.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3803 -10.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -10.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 -10.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5092 -14.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4024 -8.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 -8.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5977 -8.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2956 -8.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 -8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5977 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2956 -6.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 -6.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -8.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4688 -6.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7045 -7.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5977 -5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1888 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -6.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8646 -6.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8555 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7045 -4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9714 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -6.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8646 -4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8555 -5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9844 -7.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -6.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9844 -4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9844 -8.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1355 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -3.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8555 -9.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -2.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -6.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -3.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -4.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -0.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0782 -15.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3581 -11.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2956 -5.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8555 -8.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 -7.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1355 -8.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -5.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 63 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 64 1 1 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 18 14 1 1 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 0 0 0 0 23 28 1 6 0 0 0 23 29 1 1 0 0 0 24 30 1 0 0 0 0 24 27 1 0 0 0 0 24 65 1 6 0 0 0 25 31 1 6 0 0 0 25 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 35 2 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 66 1 6 0 0 0 34 38 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 36 67 1 1 0 0 0 38 42 1 6 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 39 68 1 6 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 1 0 0 0 46 50 1 1 0 0 0 46 48 1 0 0 0 0 48 51 1 6 0 0 0 49 52 1 0 0 0 0 53 51 1 6 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 69 1 1 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 1 0 0 0 57 60 1 1 0 0 0 57 58 1 0 0 0 0 58 61 1 6 0 0 0 59 62 1 0 0 0 0 M END > 40331 > 3892 > 23892 > 9_TOXCST_v2c > C48H72O14 > 873.0769 > defined organic > parent > representative component in mixture > Abamectin > 71751-41-2 > mixture or formulation > mixture of B1a [65195-55-3] ethyl form and B1b [65195-56-4] methyl form (4:1); structure shown B1a; stereochem > (2aE,4E,8E)-(5'S,6S,6'R,7S,11R,13S,15S,17aR,20R,20aR,20bS)-6'-((S)-sec-Butyl)-5',6,6',7,10,11,14,15,17a,20,20a,20b-dodecahydro-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxospiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside > CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7 > CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7 > InChI=1/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 > RRZXIRBKKLTSOM-XPNPUAGNBB > Phase I testing in progress $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.3165 -2.3165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -2.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -3.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -1.1611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -0.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 40332 > 3846 > 23846 > 10_TOXCST_v2c > C4H10NO3PS > 183.1659 > defined organic > parent > tested chemical > Acephate > 30560-19-1 > single chemical compound > O,S-dimethyl acetylamidothiophosphate > O=C(C)NP(=O)(OC)SC > O=C(C)NP(=O)(OC)SC > InChI=1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/f/h5H > YASYVMFAVPKPKE-JSWHHWTPCN > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.4679 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -3.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 13 14 3 0 0 0 0 M END > 40333 > 14300 > 34300 > 11_TOXCST_v2c > C10H11ClN4 > 222.6741 > defined organic > parent > tested chemical > Acetamiprid > 135410-20-7 > single chemical compound > tautomers > (1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide > ClC(C=C1)=NC=C1CN(C)/C(C)=N/C#N > ClC(C=C1)=NC=C1CN(C)/C(C)=N/C#N > InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+ > WCXDHFDTOYPNIE-RIYZIHGNBY > Phase I testing in progress $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 2.3142 -4.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -5.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -5.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -6.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40337 > 3848 > 23848 > 12_TOXCST_v2c > C14H20ClNO2 > 269.7671 > defined organic > parent > tested chemical > Acetochlor > 34256-82-1 > single chemical compound > 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide > ClCC(=O)N(COCC)c1c(C)cccc1CC > ClCC(=O)N(COCC)c1c(C)cccc1CC > InChI=1/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 > VTNQPKFIQCLBDU-UHFFFAOYAJ > Phase I testing in progress $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -4.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -1.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -2.3985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -4.6572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 40294 > 12519 > 32519 > 13_TOXCST_v2c > C8H6N2OS2 > 210.276 > defined organic > parent > tested chemical > Acibenzolar-S-Methyl > 135158-54-2 > single chemical compound > S-methyl 1,2,3-benzothiadiazole-7-carbothioate > O=C(SC)C1=CC=CC2=C1SN=N2 > O=C(SC)C1=CC=CC2=C1SN=N2 > InChI=1/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 > UELITFHSCLAHKR-UHFFFAOYAA > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 2 V2000 11.5157 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -1.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -2.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -5.1475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -3.9959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3641 -5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5157 -3.3280 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > 40338 > 22 > 20022 > 14_TOXCST_v2c > C14H7ClF3NO5 > 361.6573 > defined organic > parent > tested chemical > Acifluorfen > 50594-66-6 > single chemical compound > 5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid > OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-] > OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-] > InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H > NUFNQYOELLVIPL-UYBDAZJACV > Phase I testing in progress $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 4.6558 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6452 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -5.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -6.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -3.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -2.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -5.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4539 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 40339 > 2265 > 22265 > 15_TOXCST_v2c > C14H20ClNO2 > 269.7671 > defined organic > parent > tested chemical > Alachlor > 15972-60-8 > single chemical compound > 2-chloro-N-(2,6-diethylphenyl)-N-[(methyloxy)methyl]acetamide > C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl > C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl > InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 > XCSGPAVHZFQHGE-UHFFFAOYAO > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 40340 > 39 > 39223 > 16_TOXCST_v2c > C7H14N2O2S > 190.2633 > defined organic > parent > representative component in mixture > Aldicarb > 116-06-3 > single chemical compound > (1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime > CC(C=NOC(=O)NC)(SC)C > CC(C=NOC(=O)NC)(SC)C > InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H > QGLZXHRNAYXIBU-RVKZGWQMDN > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 -4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -0.6548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40343 > 3869 > 23869 > 17_TOXCST_v2c > C9H17N5S > 227.3298 > defined organic > parent > tested chemical > Ametryn > 834-12-8 > single chemical compound > N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine > CSc1nc(NCC)nc(NC(C)C)n1 > CSc1nc(NCC)nc(NC(C)C)n1 > InChI=1/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H > RQVYBGPQFYCBGX-PZWAIHAUCN > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 4.5990 -2.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 -2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -2.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3304 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3304 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4905 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4905 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -2.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6506 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6506 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -4.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8107 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 M END > 40344 > 3871 > 23871 > 18_TOXCST_v2c > C19H23N3 > 293.406 > defined organic > parent > tested chemical > Amitraz > 33089-61-1 > single chemical compound > N'-(2,4-dimethylphenyl)-N-{(E)-[(2,4-dimethylphenyl)imino]methyl}-N-methylimidoformamide > Cc2cc(C)ccc2/N=C/N(C)/C=N/c1ccc(C)cc1C > Cc2cc(C)ccc2/N=C/N(C)/C=N/c1ccc(C)cc1C > InChI=1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+ > QXAITBQSYVNQDR-ZIOPAAQOBL > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 -3.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -5.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40299 > 89 > 20089 > 19_TOXCST_v2c > C9H5Cl3N4 > 275.5218 > defined organic > parent > tested chemical > Anilazine > 101-05-3 > single chemical compound > 4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine > ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl > ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl > InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H > IMHBYKMAHXWHRP-NDKGDYFDCD > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 7.3336 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6568 -1.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 -2.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -2.3016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -3.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40374 > 3890 > 23890 > 20_TOXCST_v2c > C8H10N2O4S > 230.241 > defined organic > parent > tested chemical > Asulam > 3337-71-1 > single chemical compound > methyl [(4-aminophenyl)sulfonyl]carbamate > O=C(NS(=O)(C1=CC=C(N)C=C1)=O)OC > O=C(NS(=O)(C1=CC=C(N)C=C1)=O)OC > InChI=1/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/f/h10H > VGPYEHKOIGNJKV-KZFATGLACJ > Phase I testing in progress > change DSSTox_CID, DSSTox_Generic_SID, MW, Formula, IUPAC name from Na salt to parent in v2c $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.9846 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -4.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 -5.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40346 > 112 > 20112 > 21_TOXCST_v2c > C8H14ClN5 > 215.6833 > defined organic > parent > tested chemical > Atrazine > 1912-24-9 > single chemical compound > 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine > ClC1=NC(=NC(=N1)NC(C)C)NCC > ClC1=NC(=NC(=N1)NC(C)C)NCC > InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H > MXWJVTOOROXGIU-PZWAIHAUCQ > Phase I testing in progress $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 6.8570 -5.2325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0967 -4.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 -6.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 -5.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -3.9586 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5499 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -2.6505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -0.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -1.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > 40557 > 14818 > 34818 > 22_TOXCST_v2c > C9H10ClN2O5PS > 324.6779 > defined organic > parent > tested chemical > Azamethiphos > 35575-96-3 > single chemical compound > S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate > O=P(OC)(SCN2C1=NC=C(Cl)C=C1OC2=O)OC > O=P(OC)(SCN2C1=NC=C(Cl)C=C1OC2=O)OC > InChI=1/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 > VNKBTWQZTQIWDV-UHFFFAOYAD > Phase I testing in progress $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 3.4502 -0.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -4.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -4.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -2.9736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -2.9736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -2.3002 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 -3.4606 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -1.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -1.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3610 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40347 > 122 > 20122 > 23_TOXCST_v2c > C10H12N3O3PS2 > 317.3243 > defined organic > parent > tested chemical > Azinphos-methyl > 86-50-0 > single chemical compound > O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate > O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC > O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC > InChI=1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 > CJJOSEISRRTUQB-UHFFFAOYAL > Phase I testing in progress $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 12.6941 -0.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6941 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6941 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5313 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5313 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6941 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8431 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8431 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3823 -3.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0705 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -5.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0705 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 -5.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -3.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 40348 > 12520 > 32520 > 24_TOXCST_v2c > C22H17N3O5 > 403.3875 > defined organic > parent > tested chemical > Azoxystrobin > 131860-33-8 > single chemical compound > stereochem > methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate > N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2 > N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2 > InChI=1/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ > WFDXOXNFNRHQEC-GHRIWEEIBD > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.7171 -2.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -0.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -3.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -5.9811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40349 > 12327 > 32327 > 25_TOXCST_v2c > C11H13NO4 > 223.2252 > defined organic > parent > tested chemical > Bendiocarb > 22781-23-3 > single chemical compound > 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate > O=C(NC)OC1=CC=CC2=C1OC(C)(C)O2 > O=C(NC)OC1=CC=CC2=C1OC(C)(C)O2 > InChI=1/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)/f/h12H > XEGGRYVFLWGFHI-XWKXFZRBCY > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 2 V2000 3.4486 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -4.6499 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4486 -0.6628 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1392 -4.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 -4.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -1.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -5.9755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2887 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 -3.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -5.7994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3561 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 M CHG 4 4 1 5 1 11 -1 12 -1 M END > 40350 > 3899 > 23899 > 26_TOXCST_v2c > C13H16F3N3O4 > 335.279 > defined organic > parent > tested chemical > Benfluralin > 1861-40-1 > single chemical compound > N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline > [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F > [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F > InChI=1/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 > SMDHCQAYESWHAE-UHFFFAOYAK > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 4.3220 -3.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -4.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -3.3476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -4.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -5.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -0.7139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 -4.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -4.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 -1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6474 -2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40351 > 3900 > 23900 > 27_TOXCST_v2c > C14H18N4O3 > 290.3177 > defined organic > parent > tested chemical > Benomyl > 17804-35-2 > single chemical compound > methyl {1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl}carbamate > CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC > CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC > InChI=1/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)/f/h15,17H > RIOXQFHNBCKOKP-KJQBJTEXCD > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 10.4076 -4.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4076 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5513 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 -4.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -6.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5513 -2.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7077 -4.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 -1.9824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6314 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -1.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -3.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 -0.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -1.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -3.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -5.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 40352 > 4164 > 24164 > 28_TOXCST_v2c > C16H18N4O7S > 410.4017 > defined organic > parent > tested chemical > Bensulfuron-methyl > 83055-99-6 > single chemical compound > methyl 2-{[({[(4,6-dimethoxypyrimidin-2-yl)amino]carbonyl}amino)sulfonyl]methyl}benzoate > O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)Cc2ccccc2C(=O)OC > O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)Cc2ccccc2C(=O)OC > InChI=1/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/f/h19-20H > XMQFTWRPUQYINF-NPVYFSBICV > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 9.3037 -3.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -4.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 -3.6356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2982 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6237 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -6.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.3255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40353 > 12329 > 32329 > 29_TOXCST_v2c > C14H24NO4PS3 > 397.5134 > defined organic > parent > tested chemical > Bensulide > 741-58-2 > single chemical compound > O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 > RRNIZKPFKNDSRS-UHFFFAOYAE > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 9.3037 -3.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -4.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 -3.6356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2982 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6237 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -6.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.3255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40757 > 12329 > 32329 > 30_TOXCST_v2c > C14H24NO4PS3 > 397.5134 > defined organic > parent > tested chemical > Bensulide > 741-58-2 > single chemical compound > O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 > RRNIZKPFKNDSRS-UHFFFAOYAE > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 9.3037 -3.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -4.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9782 -3.6356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2982 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6237 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4650 -6.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.3255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40758 > 12329 > 32329 > 31_TOXCST_v2c > C14H24NO4PS3 > 397.5134 > defined organic > parent > tested chemical > Bensulide > 741-58-2 > single chemical compound > O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C > InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 > RRNIZKPFKNDSRS-UHFFFAOYAE > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.6331 -3.3442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -3.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -4.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 -3.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40354 > 3901 > 23901 > 32_TOXCST_v2c > C10H12N2O3S > 240.2789 > defined organic > parent > tested chemical > Bentazone > 25057-89-0 > single chemical compound > 3-isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide > CC(C)N1C(=O)c2ccccc2NS1(=O)=O > CC(C)N1C(=O)c2ccccc2NS1(=O)=O > InChI=1/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 > ZOMSMJKLGFBRBS-UHFFFAOYAA > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 2.2940 -3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 -3.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -3.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2267 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2267 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9201 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9201 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5207 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 -5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6741 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5207 -5.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6741 -5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -5.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -5.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 40359 > 12525 > 32525 > 33_TOXCST_v2c > C17H20N2O3 > 300.3523 > defined organic > parent > tested chemical > Bifenazate > 149877-41-8 > single chemical compound > isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate > O=C(NNC1=C(OC)C=CC(C2=CC=CC=C2)=C1)OC(C)C > O=C(NNC1=C(OC)C=CC(C2=CC=CC=C2)=C1)OC(C)C > InChI=1/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/f/h19H > VHLKTXFWDRXILV-LILDFLRNCL > Phase I testing in progress $$$$ 29 31 0 0 0 0 0 0 0 0 1 V2000 5.3331 -1.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8020 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9542 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -2.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -4.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1229 -2.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4811 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -1.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -3.9998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -0.8559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.9542 -0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8184 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7855 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1393 -4.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2751 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4438 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3080 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4602 -4.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 24 2 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 M END > 40360 > 160 > 20160 > 34_TOXCST_v2c > C23H22ClF3O2 > 422.8678 > defined organic > parent > tested chemical > Bifenthrin > 82657-04-3 > single chemical compound > mixture of 1(R,S) stereoisomers, = 97% Z isomer, stereochem > (2-methylbiphenyl-3-yl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate > O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F > O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F > InChI=1/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12- > OMFRMAHOUUJSGP-UNOMPAQXBK > Phase I testing in progress $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 2.8233 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -4.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -3.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -4.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 M END > 40362 > 182 > 20182 > 35_TOXCST_v2c > C15H16O2 > 228.2902 > defined organic > parent > tested chemical > Bisphenol A > 80-05-7 > single chemical compound > 4,4'-propane-2,2-diyldiphenol > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 > IISBACLAFKSPIT-UHFFFAOYAI > Phase I testing in progress $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 1.9950 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1518 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 40364 > 194 > 20194 > 36_TOXCST_v2c > H3BO3 > 61.833 > inorganic > tested chemical > Boric acid > 10043-35-3 > single chemical compound > boric acid > OB(O)O > InChI=1/BH3O3/c2-1(3)4/h2-4H > KGBXLFKZBHKPEV-UHFFFAOYAI > Phase I testing in progress $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 3.4763 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -0.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -4.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -2.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -4.6539 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -5.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -5.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -6.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -7.9689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40365 > 14392 > 34392 > 37_TOXCST_v2c > C18H12Cl2N2O > 343.2067 > defined organic > parent > tested chemical > Boscalid > 188425-85-6 > single chemical compound > 2-chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide > O=C(NC3=C(C=CC=C3)C2=CC=C(Cl)C=C2)C1=C(Cl)N=CC=C1 > O=C(NC3=C(C=CC=C3)C2=CC=C(Cl)C=C2)C1=C(Cl)N=CC=C1 > InChI=1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)/f/h22H > WYEMLYFITZORAB-QWOVJGMICZ > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.6549 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -4.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -4.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > 40366 > 2020 > 22020 > 38_TOXCST_v2c > C9H13BrN2O2 > 261.1157 > defined organic > parent > tested chemical > Bromacil > 314-40-9 > single chemical compound > 5-bromo-6-methyl-3-(1-methylpropyl)pyrimidine-2,4(1H,3H)-dione > BrC1=C(C)NC(=O)N(C(C)CC)C1=O > BrC1=C(C)NC(=O)N(C(C)CC)C1=O > InChI=1/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/f/h11H > CTSLUCNDVMMDHG-WXRBYKJCCA > Phase I testing in progress $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.3240 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -4.6071 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -2.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 40319 > 2162 > 22162 > 39_TOXCST_v2c > C7H3Br2NO > 276.9128 > defined organic > parent > tested chemical > Bromoxynil > 1689-84-5 > single chemical compound > 3,5-dibromo-4-hydroxybenzonitrile > C1=C(Br)C(O)=C(Br)C=C1C#N > C1=C(Br)C(O)=C(Br)C=C1C#N > InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H > UPMXNNIRAGDFEH-UHFFFAOYAP > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 4.6641 -4.5982 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -5.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -5.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -4.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -3.4528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -3.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -4.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -6.9138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -5.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -8.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -8.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -6.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > 40367 > 14401 > 34401 > 40_TOXCST_v2c > C16H23N3OS > 305.4383 > defined organic > parent > tested chemical > Buprofezin > 69327-76-0 > single chemical compound > (2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one > O=C1N(C(C)C)/C(SCN1C2=CC=CC=C2)=N/C(C)(C)C > O=C1N(C(C)C)/C(SCN1C2=CC=CC=C2)=N/C(C)(C)C > InChI=1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14- > PRLVTUNWOQKEAI-VKAVYKQEBI > Phase I testing in progress $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 3.4459 -1.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -0.6559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -4.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0836 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2384 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END > 40368 > 14402 > 34402 > 41_TOXCST_v2c > C17H26ClNO2 > 311.8468 > defined organic > parent > tested chemical > Butachlor > 23184-66-9 > single chemical compound > N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide > O=C(CCl)N(COCCCC)C1=C(CC)C=CC=C1CC > O=C(CCl)N(COCCCC)C1=C(CC)C=CC=C1CC > InChI=1/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 > HKPHPIREJKHECO-UHFFFAOYAE > Phase I testing in progress $$$$ 32 33 0 0 0 0 0 0 0 0 1 V2000 9.2232 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2232 -1.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3882 -3.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -5.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2232 -5.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -3.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -3.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -5.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5016 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -2.2977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5209 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6859 -2.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1843 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5209 -5.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5112 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1810 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5176 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1908 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8575 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 40357 > 14365 > 34365 > 42_TOXCST_v2c > C20H18ClF3N2O6 > 474.8149 > defined organic > parent > tested chemical > Butafenacil > 134605-64-4 > single chemical compound > 2-(allyloxy)-1,1-dimethyl-2-oxoethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate > O=C(OC(C(OCC=C)=O)(C)C)C1=C(Cl)C=CC(N2C(N(C)C(C(F)(F)F)=CC2=O)=O)=C1 > O=C(OC(C(OCC=C)=O)(C)C)C1=C(Cl)C=CC(N2C(N(C)C(C(F)(F)F)=CC2=O)=O)=C1 > InChI=1/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3 > JEDYYFXHPAIBGR-UHFFFAOYAX > Phase I testing in progress $$$$ 21 21 0 0 0 0 0 0 0 0 2 V2000 4.5930 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -1.5310 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7203 -5.0473 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3218 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -5.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -2.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -0.8244 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7203 -6.3848 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1777 -5.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -4.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4122 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 M CHG 4 4 1 5 1 10 -1 11 -1 M END > 40369 > 12337 > 32337 > 43_TOXCST_v2c > C14H21N3O4 > 295.3342 > defined organic > parent > tested chemical > Butralin > 33629-47-9 > single chemical compound > N-sec-butyl-4-tert-butyl-2,6-dinitroaniline > [O-][N+](C1=CC(C(C)(C)C)=CC([N+]([O-])=O)=C1NC(C)CC)=O > [O-][N+](C1=CC(C(C)(C)C)=CC([N+]([O-])=O)=C1NC(C)CC)=O > InChI=1/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 > SPNQRCTZKIBOAX-UHFFFAOYAQ > Phase I testing in progress $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.4632 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -2.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -3.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.6666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -4.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -5.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9264 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 40370 > 3936 > 23936 > 44_TOXCST_v2c > C11H23NOS > 217.3714 > defined organic > parent > tested chemical > Butylate > 2008-41-5 > single chemical compound > S-ethyl diisobutylthiocarbamate > CC(C)CN(CC(C)C)C(=O)SCC > CC(C)CN(CC(C)C)C(=O)SCC > InChI=1/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 > BMTAFVWTTFSTOG-UHFFFAOYAT > Phase I testing in progress $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 1.3300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.3300 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 40371 > 508 > 20508 > 45_TOXCST_v2c > C2H7AsO2 > 137.9974 > organometallic > tested chemical > Cacodylic acid > 75-60-5 > single chemical compound > dimethylarsinic acid > C[As](=O)(C)O > InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/f/h4H > OGGXGZAMXPVRFZ-JLSKMEETCG > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.9479 -4.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -1.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -1.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -0.6874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 -2.5080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -2.9914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 40373 > 243 > 20243 > 46_TOXCST_v2c > C9H8Cl3NO2S > 300.5893 > defined organic > parent > tested chemical > Captan > 133-06-2 > single chemical compound > 2-[(trichloromethyl)thio]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione > O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl > O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl > InChI=1/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2 > LDVVMCZRFWMZSG-UHFFFAOYAB > Phase I testing in progress $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.1543 -0.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -2.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -4.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40377 > 247 > 20247 > 47_TOXCST_v2c > C12H11NO2 > 201.2212 > defined organic > parent > tested chemical > Carbaryl > 63-25-2 > single chemical compound > naphthalen-1-yl methylcarbamate > O=C(OC1=C2C(=CC=C1)C=CC=C2)NC > O=C(OC1=C2C(=CC=C1)C=CC=C2)NC > InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H > CVXBEEMKQHEXEN-NDKGDYFDCM > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 2.3038 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -2.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.9953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -0.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40378 > 3951 > 23951 > 48_TOXCST_v2c > C12H13NO2S > 235.3021 > defined organic > parent > tested chemical > Carboxin > 5234-68-4 > single chemical compound > 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide > O=C(Nc1ccccc1)C=2SCCOC=2C > O=C(Nc1ccccc1)C=2SCCOC=2C > InChI=1/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H > GYSSRZJIHXQEHQ-NDKGDYFDCC > Phase I testing in progress $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 4.0271 -2.6608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -3.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -3.2936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -5.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7802 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7802 -0.6472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0814 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 -3.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2176 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3826 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40379 > 12532 > 32532 > 49_TOXCST_v2c > C15H14Cl2F3N3O3 > 412.1912 > defined organic > parent > tested chemical > Carfentrazone-ethyl > 128639-02-1 > single chemical compound > ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate > O=C2N(N=C(C)N2C(F)F)C1=CC(CC(Cl)C(OCC)=O)=C(Cl)C=C1F > O=C2N(N=C(C)N2C(F)F)C1=CC(CC(Cl)C(OCC)=O)=C(Cl)C=C1F > InChI=1/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 > MLKCGVHIFJBRCD-UHFFFAOYAP > Phase I testing in progress $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -4.1213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -3.4506 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -4.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -2.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -5.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -6.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -3.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -4.7782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -1.6388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -3.9484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -2.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > 40380 > 12344 > 32344 > 50_TOXCST_v2c > C6H11Cl4O3PS > 336.0005 > defined organic > parent > tested chemical > Chlorethoxyfos > 54593-83-8 > single chemical compound > mixture of R,S isomers structure shown without stereochem > O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate > P(OC(C(Cl)(Cl)Cl)Cl)(=S)(OCC)OCC > P(OC(C(Cl)(Cl)Cl)Cl)(=S)(OCC)OCC > InChI=1/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3 > XFDJMIHUAHSGKG-UHFFFAOYAD > Phase I testing in progress $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 3.3323 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -1.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -3.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -3.4599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40582 > 14872 > 34872 > 51_TOXCST_v2c > C10H8ClN3O > 221.643 > defined organic > parent > tested chemical > Chloridazon > 1698-60-8 > single chemical compound > 5-amino-4-chloro-2-phenylpyridazin-3(2H)-one > O=C1N(C2=CC=CC=C2)N=CC(N)=C1Cl > O=C1N(C2=CC=CC=C2)N=CC(N)=C1Cl > InChI=1/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 > WYKYKTKDBLFHCY-UHFFFAOYAL > Phase I testing in progress $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.6647 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -4.6062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 40382 > 4793 > 24793 > 52_TOXCST_v2c > C8H8Cl2O2 > 207.0539 > defined organic > parent > tested chemical > Chloroneb > 2675-77-6 > single chemical compound > 1,4-dichloro-2,5-dimethoxybenzene > O(C)c1cc(Cl)c(OC)cc1Cl > O(C)c1cc(Cl)c(OC)cc1Cl > InChI=1/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 > PFIADAMVCJPXSF-UHFFFAOYAJ > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.9898 -1.1504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -3.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 13 14 3 0 0 0 0 M END > 40384 > 319 > 20319 > 53_TOXCST_v2c > C8Cl4N2 > 265.911 > defined organic > parent > tested chemical > Chlorothalonil > 1897-45-6 > single chemical compound > 2,4,5,6-tetrachloroisophthalonitrile > ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N > ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N > InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 > CRQQGFGUEAVUIL-UHFFFAOYAB > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.4524 -0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -2.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 40385 > 764 > 20764 > 54_TOXCST_v2c > C10H12ClNO2 > 213.6608 > defined organic > parent > tested chemical > Chlorpropham > 101-21-3 > single chemical compound > 1-methylethyl (3-chlorophenyl)carbamate > O=C(NC1=CC=CC(=C1)Cl)OC(C)C > O=C(NC1=CC=CC(=C1)Cl)OC(C)C > InChI=1/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)/f/h12H > CWJSHJJYOPWUGX-XWKXFZRBCN > Phase I testing in progress $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 3.4555 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -4.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -3.4555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -4.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -4.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -2.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -2.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40386 > 18666 > 38666 > 55_TOXCST_v2c > C9H11Cl3NO4P > 334.5207 > defined organic > parent > tested chemical > Chlorpyrifos oxon > 5598-15-2 > single chemical compound > diethyl 3,5,6-trichloropyridin-2-yl phosphate > O=P(OCC)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl > O=P(OCC)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl > InChI=1/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 > OTMOUPHCTWPNSL-UHFFFAOYAK > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 3.4455 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -3.9917 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -2.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.9917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -5.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6612 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -5.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 40387 > 12352 > 32352 > 56_TOXCST_v2c > C7H7Cl3NO3PS > 322.5331 > defined organic > parent > tested chemical > Chlorpyrifos-methyl > 5598-13-0 > single chemical compound > O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate > S=P(OC)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl > S=P(OC)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl > InChI=1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 > HRBKVYFZANMGRE-UHFFFAOYAJ > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 3.4595 -1.1532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -0.4435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 -0.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -2.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -2.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 -0.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -3.8270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -4.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6722 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 12 2 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 11 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40388 > 3980 > 23980 > 57_TOXCST_v2c > C12H12ClN5O4S > 357.7728 > defined organic > parent > tested chemical > Chlorsulfuron > 64902-72-3 > single chemical compound > 2-chloro-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > InChI=1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H > VJYIFXVZLXQVHO-CUNFQGHECO > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 3.4595 -1.1532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -0.4435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -2.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 -0.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -2.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -2.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 -0.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -3.8270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -4.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6722 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 12 2 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 11 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40762 > 3980 > 23980 > 58_TOXCST_v2c > C12H12ClN5O4S > 357.7728 > defined organic > parent > tested chemical > Chlorsulfuron > 64902-72-3 > single chemical compound > 2-chloro-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2 > InChI=1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H > VJYIFXVZLXQVHO-CUNFQGHECO > Phase I testing in progress $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 1.1318 -4.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -3.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -3.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -2.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -1.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -5.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -2.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -6.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 8 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 20 2 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 40389 > 14456 > 34456 > 59_TOXCST_v2c > C18H26O2 > 274.3978 > defined organic > parent > tested chemical > Cinmethylin > 87818-31-3 > single chemical compound > mixture of R,S isomers structure shown without stereochem > 4-isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptane > CC(C)C(CC1OCC(C=CC=C3)=C3C)(CC2)OC12C > CC(C)C(CC1OCC(C=CC=C3)=C3C)(CC2)OC12C > InChI=1/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3 > QMTNOLKHSWIQBE-UHFFFAOYAM > Phase I testing in progress $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 2.3001 -1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -3.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -4.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -2.3347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -2.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -3.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -1.4960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 -3.4935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -4.6435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 -4.1506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 40372 > 242 > 20242 > 60_TOXCST_v2c > C10H9Cl4NO2S > 349.061 > defined organic > parent > tested chemical > Captafol > 2939-80-2 > single chemical compound > mixture cis [2939-80-2], trans isomers; structure shown without stereochem > 2-[(1,1,2,2-tetrachloroethyl)thio]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione > C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2 > C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2 > InChI=1/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 > JHRWWRDRBPCWTF-UHFFFAOYAR > Phase I testing in progress > changed to non-stereoespecific compound v2b $$$$ 24 25 0 0 1 0 0 0 0 0 1 V2000 10.3661 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3661 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2143 -2.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 -2.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2143 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 -2.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -2.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6548 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8066 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9583 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 6 0 0 0 2 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > 40390 > 12354 > 32354 > 61_TOXCST_v2c > C17H13ClFNO4 > 349.7408 > defined organic > parent > tested chemical > Clodinafop-propargyl > 105512-06-9 > single chemical compound > stereochem, commonly used pesticide formulations 95% 2R; 5% 2S, structure shown 2R, CASRN for 2R [105512-06-9], CASRN for a mixture of stereoisomers [105511-96-4] > prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate > O=C(OCC#C)[C@H](OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C > O=C(OCC#C)[C@H](OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C > InChI=1/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1 > JBDHZKLJNAIJNC-LLVKDONJBQ > Phase I testing in progress $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 3.9902 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -3.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -3.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -1.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -1.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9485 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -0.0424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9485 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9435 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9435 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6121 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 40345 > 3881 > 23881 > 62_TOXCST_v2c > C14H8Cl2N4 > 303.1461 > defined organic > parent > tested chemical > Clofentezine > 74115-24-5 > single chemical compound > 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine > Clc3ccccc3c1nnc(nn1)c2ccccc2Cl > Clc3ccccc3c1nnc(nn1)c2ccccc2Cl > InChI=1/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H > UXADOQPNKNTIHB-UHFFFAOYAH > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.6212 -1.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -3.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -1.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 -2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -4.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -4.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1205 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -3.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40392 > 12355 > 32355 > 63_TOXCST_v2c > C12H14ClNO2 > 239.6981 > defined organic > parent > tested chemical > Clomazone > 81777-89-1 > single chemical compound > 2-(2-chlorobenzyl)-4,4-dimethylisoxazolidin-3-one > O=C1N(CC(C=CC=C2)=C2Cl)OCC(C)1C > O=C1N(CC(C=CC=C2)=C2Cl)OCC(C)1C > InChI=1/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 > KIEDNEWSYUYDSN-UHFFFAOYAD > Phase I testing in progress $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.7552 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -2.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 40305 > 14232 > 34232 > 64_TOXCST_v2c > C9H9ClO3 > 200.619 > defined organic > parent > tested chemical > Cloprop > 101-10-0 > single chemical compound > 2-(3-chlorophenoxy)propanoic acid > O=C(O)C(OC1=CC(Cl)=CC=C1)C > O=C(O)C(OC1=CC(Cl)=CC=C1)C > InChI=1/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)/f/h11H > YNTJKQDWYXUTLZ-WXRBYKJCCV > Phase I testing in progress $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.0049 -3.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -3.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -4.6122 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 40393 > 9221 > 29221 > 65_TOXCST_v2c > C6H3Cl2NO2 > 191.9995 > defined organic > parent > tested chemical > Clopyralid > 1702-17-6 > single chemical compound > 3,6-dichloropyridine-2-carboxylic acid > O=C(O)C1=C(Cl)C=CC(Cl)=N1 > O=C(O)C1=C(Cl)C=CC(Cl)=N1 > InChI=1/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)/f/h10H > HUBANNPOLNYSAD-KZFATGLACP > Phase I testing in progress $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 2.0075 -3.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -3.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 -0.1321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -4.7371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6604 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6604 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8050 -2.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40322 > 12582 > 34265 > 66_TOXCST_v2c > C8H10Cl2N2O3 > 253.0826 > defined organic > complex ethanolamine (C2H7NO) > tested chemical > Clopyralid-olamine > 57754-85-5 > single chemical compound > parent [1702-17-6] > 3,6-dichloropyridine-2-carboxylic acid - 2-aminoethanol (1:1) > O=C(O)C1=C(Cl)C=CC(Cl)=N1.OCCN > O=C(O)C1=C(Cl)C=CC(Cl)=N1 > InChI=1/C6H3Cl2NO2.C2H7NO/c7-3-1-2-4(8)9-5(3)6(10)11;3-1-2-4/h1-2H,(H,10,11);4H,1-3H2/f/h10H; > NQQBTWVFKDDVIB-MJDAXUNECC > Phase I testing in progress $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -3.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -3.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -6.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -6.6487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 40311 > 154 > 20154 > 67_TOXCST_v2c > C13H11ClO > 218.6788 > defined organic > parent > tested chemical > Clorophene > 120-32-1 > single chemical compound > 2-benzyl-4-chlorophenol > OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2 > OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2 > InChI=1/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 > NCKMMSIFQUPKCK-UHFFFAOYAC > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 2 V2000 2.6611 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -1.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -2.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -3.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 -2.3877 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -4.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 -4.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1133 -2.0232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -1.1574 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3057 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 40394 > 14465 > 34465 > 68_TOXCST_v2c > C6H8ClN5O2S > 249.678 > defined organic > parent > tested chemical > Clothianidin > 210880-92-5 > single chemical compound > tautomers > 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine > ClC(S1)=NC=C1CN/C(NC)=N/[N+]([O-])=O > ClC(S1)=NC=C1CN/C(NC)=N/[N+]([O-])=O > InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H/b11-6+ > PGOOBECODWQEAB-PQKPOUEIDW > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 2.3022 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -4.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -4.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9066 -4.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -3.4533 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 -4.6044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 -2.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2088 -2.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3599 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5110 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 40396 > 347 > 20347 > 69_TOXCST_v2c > C14H16ClO5PS > 362.7656 > defined organic > parent > tested chemical > Coumaphos > 56-72-4 > single chemical compound > O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate > CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC > CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC > InChI=1/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 > BXNANOICGRISHX-UHFFFAOYAO > Phase I testing in progress $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 M END > 40397 > 14490 > 34490 > 70_TOXCST_v2c > CH2N2 > 42.04 > defined organic > parent > tested chemical > Cyanamide > 420-04-2 > single chemical compound > cyanamide > N#CN > InChI=1/CH2N2/c2-1-3/h2H2 > XZMCDFZZKTWFGF-UHFFFAOYAW > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.7576 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -2.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 -2.5313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -3.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 -2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 -0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2432 -1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -4.5231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 3 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40398 > 3990 > 23990 > 71_TOXCST_v2c > C9H13ClN6 > 240.6927 > defined organic > parent > tested chemical > Cyanazine > 21725-46-2 > single chemical compound > 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile > Clc1nc(NCC)nc(NC(C)(C)C#N)n1 > Clc1nc(NCC)nc(NC(C)(C)C#N)n1 > InChI=1/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H > MZZBPDKVEFVLFF-KSKJGAJJCX > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 7.3641 -1.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 -3.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3641 -2.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 -4.6811 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -4.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -5.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 -5.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5144 -4.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -6.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -6.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 8 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 12 3 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40399 > 14492 > 34492 > 72_TOXCST_v2c > C13H13ClN4O2S > 324.7859 > defined organic > parent > tested chemical > Cyazofamid > 120116-88-3 > single chemical compound > 4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide > O=S(N1C(C#N)=NC(Cl)=C1C2=CC=C(C)C=C2)(N(C)C)=O > O=S(N1C(C#N)=NC(Cl)=C1C2=CC=C(C)C=C2)(N(C)C)=O > InChI=1/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 > YXKMMRDKEKCERS-UHFFFAOYAH > Phase I testing in progress $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.1257 -3.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1864 -1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2051 -3.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3665 -1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -1.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8309 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -3.8496 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40400 > 12600 > 32600 > 73_TOXCST_v2c > C11H9Cl2NO3 > 274.1001 > defined organic > parent > tested chemical > Cyclanilide > 113136-77-9 > single chemical compound > 1-[(2,4-dichlorophenyl)carbamoyl]cyclopropanecarboxylic acid > O=C(NC2=CC=C(Cl)C=C2Cl)C1(C(O)=O)CC1 > O=C(NC2=CC=C(Cl)C=C2Cl)C1(C(O)=O)CC1 > InChI=1/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)/f/h14,16H > GLWWLNJJJCTFMZ-VTORVXMGCL > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.4577 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -1.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -1.9999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -3.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -6.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40401 > 12356 > 32356 > 74_TOXCST_v2c > C11H21NOS > 215.3555 > defined organic > parent > tested chemical > Cycloate > 1134-23-2 > single chemical compound > S-ethyl cyclohexyl(ethyl)thiocarbamate > O=C(N(CC)C1CCCCC1)SCC > O=C(N(CC)C1CCCCC1)SCC > InChI=1/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 > DFCAFRGABIXSDS-UHFFFAOYAC > Phase I testing in progress $$$$ 29 31 0 0 1 0 0 0 0 0 1 V2000 4.1812 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 -2.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8495 -2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -5.4207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5193 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6596 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -4.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0229 -2.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -4.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8495 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5193 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6596 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.8759 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1963 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0559 -0.2148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1963 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3531 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5265 -2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3035 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5265 -0.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 5 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 3 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 12 13 1 1 0 0 0 14 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END > 40404 > 3898 > 35957 > 75_TOXCST_v2c > C22H18Cl2FNO3 > 434.2876 > defined organic > parent > tested chemical > Cyfluthrin > 68359-37-5 > single chemical compound > mixture of 4 pairs of diastereoisomers; I (1R,3R,alpha R + 1S,3S,alpha S); II (1R,3R,alphaS + 1S,3S,alpha R); III (1R,3S,alphaR + 1S,3R,alpha S); IV (1R,3S,alphaS + 1S,3R,alpha R); each pair in approx 1:1 ratio. Cyfluthrin has approx ratio of isomeric pairs (I 23-27%; II 17-21%; III 32-36%; IV 21-25%); structure shown IV (1R,3S,alphaS); stereochem > (S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate > N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O > N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O > InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1 > QQODLKZGRKWIFG-ZTNFWEORBC > Phase I testing in progress $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 11.5144 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5144 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 -0.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -4.6567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8203 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8203 -6.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9732 -7.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40405 > 14503 > 34503 > 76_TOXCST_v2c > C20H20FNO4 > 357.5503 > defined organic > parent > tested chemical > Cyhalofop-butyl > 122008-85-9 > single chemical compound > stereochem > butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate > O=C([C@H](OC1=CC=C(OC2=C(F)C=C(C#N)C=C2)C=C1)C)OCCCC > O=C([C@H](OC1=CC=C(OC2=C(F)C=C(C#N)C=C2)C=C1)C)OCCCC > InChI=1/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1 > TYIYMOAHACZAMQ-CQSZACIVBF > Phase I testing in progress > structure corrected v2b $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.4276 -2.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -1.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -2.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -2.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -4.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0081 -2.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -2.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40407 > 12358 > 32358 > 77_TOXCST_v2c > C7H10N4O3 > 198.1793 > defined organic > parent > tested chemical > Cymoxanil > 57966-95-7 > single chemical compound > (2E)-2-cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide > O=C(NC(NCC)=O)/C(C#N)=N/OC > O=C(NC(NCC)=O)/C(C#N)=N/OC > InChI=1/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+/f/h9-10H > XERJKGMBORTKEO-JUUSTPHJDT > Phase I testing in progress $$$$ 28 30 0 0 0 0 0 0 0 0 1 V2000 4.1368 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -5.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -4.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9895 -2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -0.8770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1974 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8312 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4054 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1974 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3226 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5471 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5471 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END > 40408 > 3998 > 23998 > 78_TOXCST_v2c > C22H19Cl2NO3 > 416.2972 > defined organic > parent > tested chemical > Cypermethrin > 52315-07-8 > mixture or formulation > commercial product is a mixture of 8 isomers (Merck), structure shown without stereochem > cyano(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate > N#CC(C2=CC=CC(OC3=CC=CC=C3)=C2)OC(C1C(C)(C)C1/C=C(Cl)/Cl)=O > N#CC(C2=CC=CC(OC3=CC=CC=C3)=C2)OC(C1C(C)(C)C1/C=C(Cl)/Cl)=O > InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 > KAATUXNTWXVJKI-UHFFFAOYAW > Phase I testing in progress $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 -8.2359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -7.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -5.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -7.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -3.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -2.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -3.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 -4.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 -6.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -6.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40409 > 12601 > 32601 > 79_TOXCST_v2c > C15H18ClN3O > 291.7759 > defined organic > parent > tested chemical > Cyproconazole > 94361-06-5 > single chemical compound > mixture of stereoisomers, (2RS,3RS;2RS,3SR) approx 1:1, structure shown without stereochem > 2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol > ClC1=CC=C(C(CN2C=NC=N2)(C(C)C3CC3)O)C=C1 > ClC1=CC=C(C(CN2C=NC=N2)(C(C)C3CC3)O)C=C1 > InChI=1/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 > UFNOUKDBUJZYDE-UHFFFAOYAK > Phase I testing in progress $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 6.8900 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0227 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -3.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END > 40410 > 12359 > 32359 > 80_TOXCST_v2c > C14H15N3 > 225.289 > defined organic > parent > tested chemical > Cyprodinil > 121552-61-2 > single chemical compound > 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine > CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1 > CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1 > InChI=1/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)/f/h16H > HAORKNGNJCEJBX-WYUMXYHSCD > Phase I testing in progress $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 3.4519 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -2.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -0.0497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -2.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -0.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 -1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -4.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > 40411 > 3999 > 23999 > 81_TOXCST_v2c > C6H10N6 > 166.1838 > defined organic > parent > tested chemical > Cyromazine > 66215-27-8 > single chemical compound > N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine > Nc2nc(N)nc(NC1CC1)n2 > Nc2nc(N)nc(NC1CC1)n2 > InChI=1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/f/h9H,7-8H2 > LVQDKIWDGQRHTE-JMLXEIKVCC > Phase I testing in progress $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.4621 -3.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0702 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -1.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -1.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 40413 > 370 > 20370 > 82_TOXCST_v2c > C6H12N2O3 > 160.1711 > defined organic > parent > tested chemical > Daminozide > 1596-84-5 > single chemical compound > 4-(2,2-dimethylhydrazino)-4-oxobutanoic acid > O=C(CCC(=O)O)NN(C)C > O=C(CCC(=O)O)NN(C)C > InChI=1/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/f/h7,10H > NOQGZXFMHARMLW-BVBTXPNWCL > Phase I testing in progress $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.6082 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 40415 > 4902 > 24902 > 83_TOXCST_v2c > C5H10N2S2 > 162.2763 > defined organic > parent > tested chemical > Dazomet > 533-74-4 > single chemical compound > 3,5-dimethyl-1,3,5-thiadiazinane-2-thione > CN1CN(C)CSC1=S > CN1CN(C)CSC1=S > InChI=1/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 > QAYICIQNSGETAS-UHFFFAOYAR > Phase I testing in progress $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 4.3641 -2.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -1.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0691 -3.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -3.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -5.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2322 -5.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5110 -3.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 -3.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 -6.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7227 -3.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1115 -6.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -7.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5940 -8.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 6 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 13 6 1 6 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 40403 > 14498 > 34498 > 84_TOXCST_v2c > C19H26O3 > 302.4079 > defined organic > parent > tested chemical > d-cis,trans-Allethrin > 584-79-2 > single chemical compound > stereochem, tautomers > (1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > O=[C@](O[C@H](C2)C(C)=C(CC=C)C2=O)[C@@H]1C(C)(C)[C@H]1\C=C(C)/C > O=[C@](O[C@H](C2)C(C)=C(CC=C)C2=O)[C@@H]1C(C)(C)[C@H]1\C=C(C)/C > InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m0/s1 > ZCVAOQKBXKSDMS-USXIJHARBL > Phase I testing in progress > CASRN changed v2a $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 4.8313 -4.1140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 -3.4571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -3.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -2.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -5.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 -4.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40417 > 407 > 20407 > 85_TOXCST_v2c > C12H21N2O3PS > 304.3455 > defined organic > parent > tested chemical > Diazinon > 333-41-5 > single chemical compound > O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate > S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC > S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC > InChI=1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 > FHIVAFMUCKRCQO-UHFFFAOYAQ > Phase I testing in progress $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 3.4625 -3.3173 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -4.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -3.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -5.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0653 -1.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -3.9704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0653 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2263 -3.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3667 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2263 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 40418 > 17523 > 37523 > 86_TOXCST_v2c > C12H21N2O4P > 288.2799 > defined organic > parent > tested chemical > Diazoxon > 962-58-3 > single chemical compound > diethyl 2-isopropyl-6-methylpyrimidin-4-yl phosphate > O=P(OCC)(OC1=NC(C(C)C)=NC(C)=C1)OCC > O=P(OCC)(OC1=NC(C(C)C)=NC(C)=C1)OCC > InChI=1/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 > VBLJFQYCTRKKKF-UHFFFAOYAT > Phase I testing in progress $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 8.6524 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -5.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -8.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -3.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -4.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40419 > 1781 > 21781 > 87_TOXCST_v2c > C16H22O4 > 278.3435 > defined organic > parent > tested chemical > Dibutyl phthalate > 84-74-2 > single chemical compound > dibutyl phthalate > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 > DOIRQSBPFJWKBE-UHFFFAOYAM > Phase I testing in progress $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 8.6524 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -5.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -8.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -3.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -4.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40763 > 1781 > 21781 > 88_TOXCST_v2c > C16H22O4 > 278.3435 > defined organic > parent > tested chemical > Dibutyl phthalate > 84-74-2 > single chemical compound > dibutyl phthalate > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC > InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 > DOIRQSBPFJWKBE-UHFFFAOYAM > Phase I testing in progress $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.3116 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -4.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 -1.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 -4.6580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 -2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 10 13 1 0 0 0 0 M END > 40420 > 4018 > 24018 > 89_TOXCST_v2c > C8H6Cl2O3 > 221.0374 > defined organic > parent > tested chemical > Dicamba > 1918-00-9 > single chemical compound > 3,6-dichloro-2-methoxybenzoic acid > COc1c(c(Cl)ccc1Cl)C(O)=O > COc1c(c(Cl)ccc1Cl)C(O)=O > InChI=1/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/f/h11H > IWEDIXLBFLAXBO-WXRBYKJCCV > Phase I testing in progress $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.3091 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -2.6603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -5.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -4.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -4.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 3 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 40421 > 12365 > 32365 > 90_TOXCST_v2c > C7H3Cl2N > 172.0114 > defined organic > parent > tested chemical > Dichlobenil > 1194-65-6 > single chemical compound > 2,6-dichlorobenzonitrile > N#CC(C(Cl)=CC=C1)=C1Cl > N#CC(C(Cl)=CC=C1)=C1Cl > InChI=1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H > YOYAIZYFCNQIRF-UHFFFAOYAG > Phase I testing in progress $$$$ 12 12 0 0 0 0 0 0 0 0 2 V2000 5.9827 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -2.3033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9905 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -4.6067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -3.4580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M CHG 2 2 1 12 -1 M END > 40422 > 426 > 20426 > 91_TOXCST_v2c > C6H4Cl2N2O2 > 207.0142 > defined organic > parent > tested chemical > Dichloran > 99-30-9 > single chemical compound > 2,6-dichloro-4-nitroaniline > O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-] > O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-] > InChI=1/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 > BIXZHMJUSMUDOQ-UHFFFAOYAH > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.3046 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -3.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -1.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 -1.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 40342 > 440 > 20440 > 92_TOXCST_v2c > C9H8Cl2O3 > 235.064 > defined organic > parent > tested chemical > Dichlorprop > 120-36-5 > single chemical compound > mixture of 2R [15165-67-0], 2S [15165-69-2], structure shown without stereochem > 2-(2,4-dichlorophenoxy)propanoic acid > ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1 > ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1 > InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/f/h12H > MZHCENGPTKEIGP-XWKXFZRBCV > Phase I testing in progress $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.3245 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.9911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -3.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 40423 > 449 > 20449 > 93_TOXCST_v2c > C4H7Cl2O4P > 220.9757 > defined organic > parent > tested chemical > Dichlorvos > 62-73-7 > single chemical compound > 2,2-dichloroethenyl dimethyl phosphate > O=P(OC=C(Cl)Cl)(OC)OC > O=P(OC=C(Cl)Cl)(OC)OC > InChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 > OEBRKCOSUFCWJD-UHFFFAOYAU > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 2.3054 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40424 > 12605 > 32605 > 94_TOXCST_v2c > C16H14Cl2O4 > 341.186 > defined organic > parent > tested chemical > Diclofop-methyl > 51338-27-3 > single chemical compound > methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > InChI=1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 > BACHBFVBHLGWSL-UHFFFAOYAO > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 2.3054 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40764 > 12605 > 32605 > 95_TOXCST_v2c > C16H14Cl2O4 > 341.186 > defined organic > parent > tested chemical > Diclofop-methyl > 51338-27-3 > single chemical compound > methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > InChI=1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 > BACHBFVBHLGWSL-UHFFFAOYAO > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 2.3054 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40765 > 12605 > 32605 > 96_TOXCST_v2c > C16H14Cl2O4 > 341.186 > defined organic > parent > tested chemical > Diclofop-methyl > 51338-27-3 > single chemical compound > methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2 > InChI=1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 > BACHBFVBHLGWSL-UHFFFAOYAO > Phase I testing in progress $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 1.1500 -4.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -4.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -5.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -5.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -5.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -3.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 -4.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -4.6617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -3.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 -4.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -5.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -6.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -5.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -7.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2681 -6.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -8.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2681 -7.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -4.6617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -8.6457 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9863 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 25 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40425 > 14528 > 34528 > 97_TOXCST_v2c > C13H10Cl2FN5O3S > 406.2196 > defined organic > parent > tested chemical > Diclosulam > 145701-21-9 > single chemical compound > N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide > O=S(C2=NN1C(OCC)=NC(F)=CC1=N2)(NC3=C(Cl)C=CC=C3Cl)=O > O=S(C2=NN1C(OCC)=NC(F)=CC1=N2)(NC3=C(Cl)C=CC=C3Cl)=O > InChI=1/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3 > QNXAVFXEJCPCJO-UHFFFAOYAT > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.0000 -5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 -5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -6.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -6.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -5.2475 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -6.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 -6.5535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -7.8673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 40426 > 450 > 20450 > 98_TOXCST_v2c > C14H9Cl5O > 370.4857 > defined organic > parent > tested chemical > Dicofol > 115-32-2 > single chemical compound > 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol > OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl > OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl > InChI=1/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H > UOAMTSKGCBMZTC-UHFFFAOYAZ > Phase I testing in progress $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.4474 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -1.9873 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -3.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -3.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -0.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > 40358 > 3914 > 23914 > 99_TOXCST_v2c > C8H16NO5P > 237.1901 > defined organic > parent > tested chemical > Dicrotophos > 141-66-2 > single chemical compound > stereochem > (1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate > O=P(OC(/C)=C/C(=O)N(C)C)(OC)OC > O=P(OC(/C)=C/C(=O)N(C)C)(OC)OC > InChI=1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ > VEENJGZXVHKXNB-VOTSOKGWBK > Phase I testing in progress $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9763 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -5.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -3.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 40361 > 5680 > 25680 > 100_TOXCST_v2c > C16H22O4 > 278.3435 > defined organic > parent > tested chemical > Phthalic acid, mono-2-ethylhexyl ester > 4376-20-9 > single chemical compound > 2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid > CCCCC(CC)COC(=O)c1ccccc1C(O)=O > CCCCC(CC)COC(=O)c1ccccc1C(O)=O > InChI=1/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/f/h17H > DJDSLBVSSOQSLW-HCKMINDGCL > Phase I testing in progress > changed to mono ester v2b $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 7.9814 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9721 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3023 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2900 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9721 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3023 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 40759 > 607 > 20607 > 101_TOXCST_v2c > C24H38O4 > 390.5561 > defined organic > parent > tested chemical > Diethylhexyl phthalate (DEHP) > 117-81-7 > single chemical compound > bis(2-ethylhexyl) phthalate > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 > BJQHLKABXJIVAM-UHFFFAOYAB > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.6497 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -1.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -3.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 40427 > 1995 > 21995 > 102_TOXCST_v2c > C12H17NO > 191.2695 > defined organic > parent > tested chemical > Diethyltoluamide > 134-62-3 > single chemical compound > N,N-diethyl-3-methylbenzamide > CCN(CC)C(=O)C1=CC=CC(C)=C1 > CCN(CC)C(=O)C1=CC=CC(C)=C1 > InChI=1/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 > MMOXZBCLCQITDF-UHFFFAOYAE > Phase I testing in progress $$$$ 27 30 0 0 0 0 0 0 0 0 1 V2000 4.1368 -7.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -6.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -6.7961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -8.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -8.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -7.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -7.8796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -7.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -5.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -6.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 -5.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -9.2476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -5.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 -3.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 -1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 -3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -10.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 12 14 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 40428 > 12372 > 32372 > 103_TOXCST_v2c > C19H17Cl2N3O3 > 406.2626 > defined organic > parent > tested chemical > Difenoconazole > 119446-68-3 > mixture or formulation > mixture of stereoisomers [(2S,4R)/(2R,4S)]/[2R,4R/2S,4S)] approx. 0.7-1.5, structure shown without stereochem > 1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole > ClC(C=C(OC4=CC=C(Cl)C=C4)C=C3)=C3C2(OC(C)CO2)CN1N=CN=C1 > ClC(C=C(OC4=CC=C(Cl)C=C4)C=C3)=C3C2(OC(C)CO2)CN1N=CN=C1 > InChI=1/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 > BQYJATMQXGBDHF-UHFFFAOYAF > Phase I testing in progress $$$$ 25 26 0 0 0 0 0 0 0 0 2 V2000 5.5460 -3.3886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2174 -3.3886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5085 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2154 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7517 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4831 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7512 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1900 -4.3027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1900 -2.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1900 -5.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5308 -4.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1890 -5.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8736 -4.3027 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 2 1 1 25 -1 M END > 40429 > 4048 > 24048 > 104_TOXCST_v2c > C18H20N2O4S > 360.4274 > defined organic > complex methyl sulfate (CH3O4S) > tested chemical > Difenzoquat metilsulfate > 43222-48-6 > single chemical compound > ammonium, parent [49866-87-7] > 1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate > C[N+]1=C(C2=CC=CC=C2)C=C(C3=CC=CC=C3)N1C.O=S([O-])(OC)=O > CN1[N+](C)=C(C3=CC=CC=C3)C=C1C2=CC=CC=C2 > InChI=1/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/fC17H17N2.CH3O4S/qm;-1 > XQEMNBNCQVQXMO-NRUKFUOECK > Phase I testing in progress $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 2.2408 -4.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -5.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -3.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -3.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 -3.8433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -5.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -3.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -5.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -6.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -2.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -0.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40430 > 12376 > 32376 > 105_TOXCST_v2c > C12H18ClNO2S > 275.7948 > defined organic > parent > tested chemical > Dimethenamid > 87674-68-8 > single chemical compound > mixture of R,S isomers structure shown without stereochem > 2-chloro-N-(2,4-dimethyl-3-thienyl)-N-(2-methoxy-1-methylethyl)acetamide > O=C(CCl)N(C(C)COC)C1=C(C)SC=C1C > O=C(CCl)N(C(C)COC)C1=C(C)SC=C1C > InChI=1/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 > JLYFCTQDENRSOL-UHFFFAOYAR > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.3242 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -1.9909 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -3.3242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -5.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -5.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 -1.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 40431 > 479 > 20479 > 106_TOXCST_v2c > C5H12NO3PS2 > 229.2574 > defined organic > parent > tested chemical > Dimethoate > 60-51-5 > single chemical compound > O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate > S=P(SCC(=O)NC)(OC)OC > S=P(SCC(=O)NC)(OC)OC > InChI=1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H > MCWXGJITAZMZEV-BRMMOCHJCN > Phase I testing in progress $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 6.9067 -2.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 -0.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -5.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -6.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -6.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -7.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -7.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -9.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -9.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -10.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -2.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 4 27 1 0 0 0 0 6 7 1 0 0 0 0 6 26 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 40432 > 14545 > 34545 > 107_TOXCST_v2c > C21H22ClNO4 > 387.8567 > defined organic > parent > representative isomer in mixture > Dimethomorph > 110488-70-5 > mixture or formulation > mixture of Z,E isomers structure shown E, stereochem > 4-[(2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholine > ClC2=CC=C(C=C2)/C(C3=CC(OC)=C(OC)C=C3)=C\C(N1CCOCC1)=O > ClC2=CC=C(C=C2)/C(C3=CC(OC)=C(OC)C=C3)=C\C(N1CCOCC1)=O > InChI=1/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ > QNBTYORWCCMPQP-NBVRZTHBBS > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.6608 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -5.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -4.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -5.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40433 > 2455 > 22455 > 108_TOXCST_v2c > C10H10O4 > 194.184 > defined organic > parent > tested chemical > Dimethyl phthalate > 131-11-3 > single chemical compound > dimethyl phthalate > C1(=C(C(=O)OC)C=CC=C1)C(=O)OC > C1(=C(C(=O)OC)C=CC=C1)C(=O)OC > InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 > NIQCNGHVCWTJSM-UHFFFAOYAF > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 2.0305 -3.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -4.5570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -2.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -5.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 -5.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0285 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -6.9244 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3572 -4.6131 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 40434 > 20363 > 40363 > 109_TOXCST_v2c > C15H17Cl2N3O > 326.221 > defined organic > parent > tested chemical > Diniconazole > 83657-24-3 > single chemical compound > stereochem > (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol > OC(C(C)(C)C)/C(N2N=CN=C2)=C\C1=C(Cl)C=C(Cl)C=C1 > OC(C(C)(C)C)/C(N2N=CN=C2)=C\C1=C(Cl)C=C(Cl)C=C1 > InChI=1/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ > FBOUIAKEJMZPQG-AWNIVKPZBR > Phase I testing in progress > structure modified v2b $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.1539 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -2.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 40436 > 1975 > 21975 > 110_TOXCST_v2c > C12H11N > 169.2224 > defined organic > parent > tested chemical > Diphenylamine > 122-39-4 > single chemical compound > N-phenylaniline > C1=CC=CC=C1NC2=CC=CC=C2 > C1=CC=CC=C1NC2=CC=CC=C2 > InChI=1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H > DMBHHRLKUKUOEG-UHFFFAOYAJ > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 2 V2000 1.9816 -1.1504 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6416 -1.1504 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6533 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.2660 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5.5593 -0.2061 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 4 1 1 2 1 15 -1 16 -1 M END > 40330 > 4075 > 24075 > 111_TOXCST_v2c > C12H12Br2N2 > 344.0451 > defined organic > salt 2Br > tested chemical > Diquat dibromide > 85-00-7 > single chemical compound > ammonium, parent [2764-72-9] > 6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium dibromide > [N+]1(C=CC=C2)=C2C3=[N+](C=CC=C3)CC1.[Br-].[Br-] > [N+]1(C=CC=C2)=C2C3=[N+](C=CC=C3)CC1 > InChI=1/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2/fC12H12N2.2Br/h;2*1h/qm;2*-1 > ODPOAESBSUKMHD-PUKUUKIKCB > Phase I testing in progress $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 1.1516 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -2.6576 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -3.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -1.5060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -3.3261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -2.6576 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0535 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 40437 > 2018 > 22018 > 112_TOXCST_v2c > C8H19O2PS3 > 274.404 > defined organic > parent > tested chemical > Disulfoton > 298-04-4 > single chemical compound > O,O-diethyl S-[2-(ethylthio)ethyl] dithiophosphate > CCOP(OCC)(=S)SCCSCC > CCOP(OCC)(=S)SCCSCC > InChI=1/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 > DOFZAZXDOSGAJZ-UHFFFAOYAD > Phase I testing in progress $$$$ 25 25 0 0 0 0 0 0 0 0 1 V2000 5.2621 -5.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -1.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -2.1380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -3.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -5.5619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -4.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -5.5619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -3.2819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -6.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -6.0353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -7.3528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -7.8261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 40438 > 12379 > 32379 > 113_TOXCST_v2c > C15H16F5NO2S2 > 401.4151 > defined organic > parent > tested chemical > Dithiopyr > 97886-45-8 > single chemical compound > S3,S5-dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate > O=C(SC)C1=C(C(F)F)N=C(C(F)(F)F)C(C(SC)=O)=C1CC(C)C > O=C(SC)C1=C(C(F)F)N=C(C(F)(F)F)C(C(SC)=O)=C1CC(C)C > InChI=1/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 > YUBJPYNSGLJZPQ-UHFFFAOYAT > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -2.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 40439 > 446 > 20446 > 114_TOXCST_v2c > C9H10Cl2N2O > 233.0945 > defined organic > parent > tested chemical > Diuron > 330-54-1 > single chemical compound > 3-(3,4-dichlorophenyl)-1,1-dimethylurea > ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl > ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl > InChI=1/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H > XMTQQYYKAHVGBJ-XWKXFZRBCR > Phase I testing in progress $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 10.0823 -1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4944 -2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -2.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4834 -3.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 -3.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -4.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7471 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9752 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6702 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -2.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7361 -3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0219 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 9 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 1 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 40440 > 19336 > 39336 > 115_TOXCST_v2c > C19H26O3 > 302.4079 > defined organic > parent > tested chemical > S-Bioallethrin > 28434-00-6 > single chemical compound > stereochem > (1S)-2-methyl-4-oxo-3-prop-2-en-1-ylcyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > O=[C@](O[C@@H](C2)C(C)=C(C2=O)CC=C)[C@H]1C(C)(C)[C@@H]1/C=C(C)/C > O=[C@](O[C@@H](C2)C(C)=C(C2=O)CC=C)[C@H]1C(C)(C)[C@@H]1/C=C(C)/C > InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1 > ZCVAOQKBXKSDMS-PVAVHDDUBR > Phase I testing in progress $$$$ 77 83 0 0 1 0 0 0 0 0 2 V2000 15.2831 -11.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2831 -12.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0884 -10.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4571 -12.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3036 -10.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0884 -13.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9556 -11.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6311 -11.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4571 -9.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9556 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0266 -14.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7815 -10.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6311 -10.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7846 -12.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8938 -15.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6281 -11.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7846 -9.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7846 -13.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9174 -11.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8938 -16.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7815 -14.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -10.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6311 -14.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7609 -17.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0060 -17.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2800 -11.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -9.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7609 -18.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6075 -16.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6786 -16.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0060 -18.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 -10.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2800 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5365 -18.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8732 -19.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5365 -17.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6075 -15.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1595 -19.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 -9.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -13.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 -13.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8732 -20.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -14.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0947 -8.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -8.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0947 -7.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -7.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 -6.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2481 -6.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 -6.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 -5.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3809 -7.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9299 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 -5.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9299 -3.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2574 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 -2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2574 -3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3902 -5.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3902 -2.6364 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5848 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9556 -10.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1708 -16.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3696 -19.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6311 -12.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7846 -10.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7609 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -1.9773 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1534 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -3.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 1 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 7 63 1 6 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 66 1 6 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 6 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 67 1 6 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 64 1 1 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 25 31 2 0 0 0 0 26 32 1 6 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 28 65 1 6 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 31 38 1 0 0 0 0 31 35 1 0 0 0 0 39 32 1 6 0 0 0 33 40 1 0 0 0 0 33 41 1 6 0 0 0 34 36 1 0 0 0 0 35 42 1 1 0 0 0 37 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 0 0 0 0 40 43 2 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 1 0 0 0 47 50 1 1 0 0 0 47 48 1 0 0 0 0 48 51 1 6 0 0 0 49 52 1 0 0 0 0 53 51 1 6 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 1 0 0 0 57 60 1 1 0 0 0 57 58 1 0 0 0 0 58 61 1 6 0 0 0 59 62 1 0 0 0 0 61 68 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 73 75 1 0 0 0 0 74 76 2 0 0 0 0 75 77 2 0 0 0 0 76 77 1 0 0 0 0 M CHG 2 61 1 72 -1 M END > 40441 > 14566 > 34566 > 116_TOXCST_v2c > C56H81NO15 > 1008.24 > defined organic > complex benzoate (C7H5O2) > representative component in mixture > Emamectin benzoate > 155569-91-8 > mixture or formulation > mixture of (4?R)-4?-deoxy-4?-(methylamino)avermectin B1a, B1b, structure shown B1a, stereochem, parent [119791-41-2, 137335-79-6], ammonium, alternate CASRN [137512-74-4] > (2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylammonio)-a-L-arabino-hexopyranosyl]-a-L-arabino-hexopyranoside benzoate > O=C([C@@](C=C6C)([H])[C@@]/4(O)[C@]([C@@H]6O)([H])OCC4=C/C=C/[C@@H]5C)O[C@@H](C3)C[C@@]2(O[C@@]([C@@]([H])(C)CC)([H])[C@@H](C)C=C2)O[C@]3([H])C/C=C(C)/[C@H]5O[C@H]1C[C@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O7)[C@H](C)O1.O=C([O-])C8=CC=CC=C8 > O=C([C@@](C=C6C)([H])[C@@]/4(O)[C@]([C@@H]6O)([H])OCC4=C/C=C/[C@@H]5C)O[C@@H](C3)C[C@@]2(O[C@@]([C@@]([H])(C)CC)([H])[C@@H](C)C=C2)O[C@]3([H])C/C=C(C)/[C@H]5O[C@H]1C[C@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@@H](NC)[C@H](C)O7)[C@H](C)O1 > InChI=1/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1/fC49H76NO13.C7H5O2/h50H;/q+1;-1 > GCKZANITAMOIAR-UAFFMPGODR > Phase I testing in progress $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 1.8155 -4.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -3.4329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -2.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 -3.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -3.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4517 -4.5965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 -2.1373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -4.1013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -1.3369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.1238 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > 40442 > 560 > 20560 > 117_TOXCST_v2c > C9H6Cl6O3S > 406.9251 > defined organic > parent > representative isomer in mixture > Endosulfan > 115-29-7 > mixture or formulation > mixture of alpha- [959-98-8] and beta-endosulfan [33213-65-9], structure shown alpha-, stereochem > 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide > Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl > Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl > InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 > RDYMFSUJUZBWLH-UHFFFAOYAH > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.4563 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -2.6721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -2.6721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -5.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 M END > 40376 > 4091 > 24091 > 118_TOXCST_v2c > C9H19NOS > 189.3183 > defined organic > parent > tested chemical > EPTC > 759-94-4 > single chemical compound > S-ethyl dipropylthiocarbamate > CCCN(CCC)C(=O)SCC > CCCN(CCC)C(=O)SCC > InChI=1/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 > GUVLYNGULCJVDO-UHFFFAOYAA > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.4563 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -2.6721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -2.6721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -4.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -5.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 M END > 40761 > 4091 > 24091 > 119_TOXCST_v2c > C9H19NOS > 189.3183 > defined organic > parent > tested chemical > EPTC > 759-94-4 > single chemical compound > S-ethyl dipropylthiocarbamate > CCCN(CCC)C(=O)SCC > CCCN(CCC)C(=O)SCC > InChI=1/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 > GUVLYNGULCJVDO-UHFFFAOYAA > Phase I testing in progress $$$$ 30 32 0 0 1 0 0 0 0 0 1 V2000 3.9890 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -4.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 -4.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -5.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -3.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 -5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -6.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -8.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2603 -4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2962 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9431 -3.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9790 -5.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2962 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8951 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9905 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2837 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 3 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END > 40443 > 12667 > 32667 > 120_TOXCST_v2c > C25H22ClNO3 > 419.9001 > defined organic > parent > tested chemical > Esfenvalerate > 66230-04-4 > single chemical compound > stereochem > (S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate > O=C(O[C@H](C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)[C@@H]([C@H](C)C)C1=CC=C(Cl)C=C1 > O=C(O[C@H](C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)[C@@H]([C@H](C)C)C1=CC=C(Cl)C=C1 > InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 > NYPJDWWKZLNGGM-RPWUZVMVBW > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 2 V2000 4.6141 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -0.8824 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7539 -4.8715 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7539 -2.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -4.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -0.2206 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8936 -4.2097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8936 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -6.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -3.7317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -6.0572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1915 -2.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 13 16 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 M CHG 4 4 1 5 1 11 -1 12 -1 M END > 40444 > 12386 > 32386 > 121_TOXCST_v2c > C13H14F3N3O4 > 333.2632 > defined organic > parent > tested chemical > Ethalfluralin > 55283-68-6 > single chemical compound > N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline > [O-][N+](C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CC)CC(C)=C)=O > [O-][N+](C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CC)CC(C)=C)=O > InChI=1/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3 > PTFJIKYUEPWBMS-UHFFFAOYAR > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 1.9820 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -3.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -4.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -8.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -8.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -4.6205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -5.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -3.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -3.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -3.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 -2.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 -4.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -5.7693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -3.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -3.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -4.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -2.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -6.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6243 -6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40445 > 14573 > 34573 > 122_TOXCST_v2c > C15H18N6O6S > 410.405 > defined organic > parent > tested chemical > Ethametsulfuron methyl > 97780-06-8 > single chemical compound > methyl 2-[({[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]benzoate > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OCC)=NC(NC)=N2)=O)=O)C=CC=C1 > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OCC)=NC(NC)=N2)=O)=O)C=CC=C1 > InChI=1/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)/f/h16,18,21H > ZINJLDJMHCUBIP-IZAKSHOKCK > Phase I testing in progress $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.3378 -1.3239 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -2.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -4.6452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > 40446 > 4085 > 24085 > 123_TOXCST_v2c > C2H6ClO3P > 144.494 > defined organic > parent > tested chemical > Ethephon > 16672-87-0 > single chemical compound > (2-chloroethyl)phosphonic acid > ClCCP(O)(=O)O > ClCCP(O)(=O)O > InChI=1/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/f/h4-5H > UDPGUMQDCGORJQ-NUMVZRSTCH > Phase I testing in progress $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.1476 -1.9721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0415 -2.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0415 -0.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -3.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1361 -1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8437 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 -3.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7935 -2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1416 -2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40447 > 14580 > 34580 > 124_TOXCST_v2c > C13H18O5S > 286.344 > defined organic > parent > tested chemical > Ethofumesate > 26225-79-6 > single chemical compound > 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate > O=S(OC2=CC1=C(C=C2)OC(OCC)C(C)1C)(C)=O > O=S(OC2=CC1=C(C=C2)OC(OCC)C(C)1C)(C)=O > InChI=1/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 > IRCMYGHHKLLGHV-UHFFFAOYAI > Phase I testing in progress $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 3.9423 -2.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -0.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -2.3050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -2.3209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 -3.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9532 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2965 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 -5.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 40448 > 12611 > 32611 > 125_TOXCST_v2c > C8H19O2PS2 > 242.339 > defined organic > parent > tested chemical > Ethoprop > 13194-48-4 > single chemical compound > O-ethyl S,S-dipropyl dithiophosphate > O=P(SCCC)(OCC)SCCC > O=P(SCCC)(OCC)SCCC > InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 > VJYFKVYYMZPMAB-UHFFFAOYAE > Phase I testing in progress $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.0738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 40451 > 601 > 20601 > 126_TOXCST_v2c > C3H6N2S > 102.1581 > defined organic > parent > tested chemical > Ethylenethiourea > 96-45-7 > single chemical compound > imidazolidine-2-thione > S=C1NCCN1 > S=C1NCCN1 > InChI=1/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H > PDQAZBWRQCGBEV-NUMVZRSTCH > Phase I testing in progress $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 7.5255 -2.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 -3.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2938 -4.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0505 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0505 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0505 -3.9884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -4.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -4.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -4.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -5.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -6.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -7.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40452 > 14586 > 34586 > 127_TOXCST_v2c > C21H23F2NO2 > 359.4096 > defined organic > parent > tested chemical > Etoxazole > 153233-91-1 > single chemical compound > 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole > FC2=C(C(F)=CC=C2)C1=NC(C3=C(OCC)C=C(C(C)(C)C)C=C3)CO1 > FC2=C(C(F)=CC=C2)C1=NC(C3=C(OCC)C=C(C(C)(C)C)C=C3)CO1 > InChI=1/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 > IXSZQYVWNJNRAL-UHFFFAOYAV > Phase I testing in progress $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.6761 -0.3891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -3.3447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -3.3597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -1.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -2.9107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 40453 > 12547 > 32547 > 128_TOXCST_v2c > C5H5Cl3N2OS > 247.53 > defined organic > parent > tested chemical > Etridiazole > 2593-15-9 > single chemical compound > 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole > ClC(Cl)(Cl)C1=NSC(OCC)=N1 > ClC(Cl)(Cl)C1=NSC(OCC)=N1 > InChI=1/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3 > KQTVWCSONPJJPE-UHFFFAOYAK > Phase I testing in progress $$$$ 28 31 0 0 0 0 0 0 0 0 1 V2000 2.1660 -3.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -1.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -5.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -3.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 -2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 -0.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8241 -0.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9933 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1379 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9933 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2947 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -4.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -5.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -6.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -7.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -8.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END > 40454 > 14588 > 34588 > 129_TOXCST_v2c > C22H18N2O4 > 374.3893 > defined organic > parent > tested chemical > Famoxadone > 131807-57-3 > single chemical compound > 3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione > O=C(OC(C2=CC=C(OC3=CC=CC=C3)C=C2)1C)N(NC4=CC=CC=C4)C1=O > O=C(OC(C2=CC=C(OC3=CC=CC=C3)C=C2)1C)N(NC4=CC=CC=C4)C1=O > InChI=1/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 > PCCSBWNGDMYFCW-UHFFFAOYAG > Phase I testing in progress $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 6.0018 -3.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -4.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -4.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 -1.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 -3.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 -2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 -2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9864 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 -5.8021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -6.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -3.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -3.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -1.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > 40455 > 14590 > 34590 > 130_TOXCST_v2c > C17H17N3OS > 311.4014 > defined organic > parent > tested chemical > Fenamidone > 161326-34-7 > single chemical compound > stereochem > (5S)-3-anilino-5-methyl-2-(methylthio)-5-phenyl-3,5-dihydro-4H-imidazol-4-one > O=C1N(NC2=CC=CC=C2)C(SC)=N[C@@]([C@@]3=CC=CC=C3)1C > O=C1N(NC2=CC=CC=C2)C(SC)=N[C@@]([C@@]3=CC=CC=C3)1C > InChI=1/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 > LMVPQMGRYSRMIW-KRWDZBQOBL > Phase I testing in progress $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 3.3148 -3.3239 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -3.3239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -4.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -3.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -6.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -6.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -5.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -5.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -7.3381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -8.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0818 -6.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > 40456 > 4102 > 24102 > 131_TOXCST_v2c > C13H22NO3PS > 303.3574 > defined organic > parent > tested chemical > Fenamiphos > 22224-92-6 > single chemical compound > ethyl 3-methyl-4-(methylthio)phenyl isopropylamidophosphate > Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC > Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC > InChI=1/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/f/h14H > ZCJPOPBZHLUFHF-YHMJCDSICX > Phase I testing in progress $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 4.0302 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -5.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -5.6312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -6.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -0.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -4.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -2.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 19 2 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 5 20 2 0 0 0 0 6 13 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 17 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 40457 > 12390 > 32390 > 132_TOXCST_v2c > C17H12Cl2N2O > 331.196 > defined organic > parent > tested chemical > Fenarimol > 60168-88-9 > single chemical compound > mixture of R,S isomers, structure shown without stereochem > (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol > OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl > OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl > InChI=1/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H > NHOWDZOIZKMVAI-UHFFFAOYAN > Phase I testing in progress $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 6.8815 -8.4229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -7.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -7.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -0.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -4.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.4412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -6.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -6.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -5.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 40458 > 12548 > 32548 > 133_TOXCST_v2c > C19H17ClN4 > 336.8181 > defined organic > parent > tested chemical > Fenbuconazole > 114369-43-6 > single chemical compound > 4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile > ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1 > ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1 > InChI=1/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 > RQDJADAKIFFEKQ-UHFFFAOYAH > Phase I testing in progress $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 2.7411 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.2876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -4.6156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 -4.6156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 -2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 M END > 40459 > 12549 > 32549 > 134_TOXCST_v2c > C14H17Cl2NO2 > 302.1963 > defined organic > parent > tested chemical > Fenhexamid > 126833-17-8 > single chemical compound > N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide > O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1 > O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1 > InChI=1/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)/f/h17H > VDLGAVXLJYLFDH-HCKMINDGCN > Phase I testing in progress $$$$ 17 17 0 0 0 0 0 0 0 0 2 V2000 7.5809 -4.4675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -3.3161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -3.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.3264 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1514 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9804 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1514 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 -2.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0599 -2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2114 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 40460 > 12613 > 32613 > 135_TOXCST_v2c > C9H12NO5PS > 277.234 > defined organic > parent > tested chemical > Fenitrothion > 122-14-5 > single chemical compound > O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate > S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C(C)=C1 > S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C(C)=C1 > InChI=1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 > ZNOLGFHPUIJIMJ-UHFFFAOYAZ > Phase I testing in progress $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 9.5015 -8.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -9.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 -8.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -5.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -2.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4890 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8226 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 M END > 40461 > 12392 > 32392 > 136_TOXCST_v2c > C18H16ClNO5 > 361.7763 > defined organic > parent > tested chemical > Fenoxaprop-ethyl > 66441-23-4 > single chemical compound > mixture of R,S isomers structure shown without stereochem > ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > InChI=1/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 > PQKBPHSEKWERTG-UHFFFAOYAT > Phase I testing in progress $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 9.5015 -8.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -9.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 -8.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -5.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -4.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -2.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4890 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8226 -9.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 M END > 40766 > 12392 > 32392 > 137_TOXCST_v2c > C18H16ClNO5 > 361.7763 > defined organic > parent > tested chemical > Fenoxaprop-ethyl > 66441-23-4 > single chemical compound > mixture of R,S isomers structure shown without stereochem > ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C > InChI=1/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 > PQKBPHSEKWERTG-UHFFFAOYAT > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 12.6536 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8142 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5092 -1.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3486 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -1.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -3.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9748 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1193 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 40462 > 12393 > 32393 > 138_TOXCST_v2c > C17H19NO4 > 301.3371 > defined organic > parent > tested chemical > Fenoxycarb > 72490-01-8 > single chemical compound > retired CASRN [79127-80-3] > ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate > O=C(NCCOC1=CC=C(OC2=CC=CC=C2)C=C1)OCC > O=C(OCC)NCCOC2=CC=C(C=C2)OC1=CC=CC=C1 > InChI=1/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)/f/h18H > HJUFTIJOISQSKQ-GPQMBLKYCL > Phase I testing in progress $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 1.3321 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 -5.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -9.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -7.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 -7.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -7.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -5.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7398 -2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8935 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7398 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8935 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END > 40414 > 4002 > 24002 > 139_TOXCST_v2c > C22H23NO3 > 349.4229 > defined organic > parent > tested chemical > Fenpropathrin > 39515-41-8 > single chemical compound > mixture of R,S isomers, structure shown without stereochem > cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate > O=C(OC(C#N)c2cccc(Oc1ccccc1)c2)C3C(C)(C)C3(C)C > O=C(OC(C#N)c2cccc(Oc1ccccc1)c2)C3C(C)(C)C3(C)C > InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 > XQUXKZZNEFRCAW-UHFFFAOYAU > Phase I testing in progress $$$$ 31 33 0 0 0 0 0 0 0 0 1 V2000 0.3383 -4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -4.9294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -4.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 -5.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -6.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -6.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -7.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -5.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -6.7497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -6.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4560 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7769 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4374 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7769 -9.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4560 -9.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7744 -7.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4510 -9.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4510 -6.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7719 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7719 -8.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7719 -5.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1090 -6.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -3.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 40463 > 12550 > 32550 > 140_TOXCST_v2c > C24H27N3O4 > 421.4889 > defined organic > parent > representative isomer in mixture > (Z,E)-Fenpyroximate > 111812-58-9 > mixture or formulation > mixture of Z [NOCAS]; E (Fenpryoximate) [134098-61-6]; structure shown E; stereochem > tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate > O=C(OC(C)(C)C)C2=CC=C(C=C2)CO/N=C/C(C(C)=N1)=C(OC3=CC=CC=C3)N1C > O=C(OC(C)(C)C)C2=CC=C(C=C2)CO/N=C/C(C(C)=N1)=C(OC3=CC=CC=C3)N1C > InChI=1/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ > YYJNOYZRYGDPNH-MFKUBSTIBX > Phase I testing in progress > ChemicalName modified v2a; CASRN changed v2a; CASRN corrected v2b $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 7.5738 -3.4552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -2.3035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -2.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.3041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 -1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40464 > 620 > 20620 > 141_TOXCST_v2c > C10H15O3PS2 > 278.3281 > defined organic > parent > tested chemical > Fenthion > 55-38-9 > single chemical compound > O,O-dimethyl O-[3-methyl-4-(methylthio)phenyl] thiophosphate > S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC > S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC > InChI=1/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 > PNVJTZOFSHSLTO-UHFFFAOYAH > Phase I testing in progress $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 5.3258 -3.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -3.9924 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -5.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -7.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 40465 > 1409 > 21409 > 142_TOXCST_v2c > C18H16OSn > 367.029 > organometallic > tested chemical > Fentin > 76-87-9 > single chemical compound > triphenylstannanol > O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > InChI=1/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1/f3C6H5.HO.Sn/h;;;1h;/q;;;-1;m/rC18H16OSn/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H > BFWMWWXRWVJXSE-OVOIUHMHCB > Phase I testing in progress $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 4.4657 -2.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -1.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -4.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -4.6101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -3.7548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -0.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -3.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -0.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -5.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -6.4209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -0.9776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1088 -2.3106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -3.6437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 9 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 3 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 40466 > 14609 > 34609 > 143_TOXCST_v2c > C12H4Cl2F6N4OS > 437.1478 > defined organic > parent > tested chemical > Fipronil > 120068-37-3 > single chemical compound > 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile > NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O > NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O > InChI=1/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 > ZOCSXAVNDGMNBV-UHFFFAOYAP > Phase I testing in progress $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 1.1687 -2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4145 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4145 -2.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 -5.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 -1.4812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -3.8418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1349 -4.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5717 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 9 17 2 0 0 0 0 11 16 1 0 0 0 0 15 20 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40573 > 14612 > 34612 > 144_TOXCST_v2c > C19H20F3NO4 > 383.3616 > defined organic > parent > tested chemical > Fluazifop-butyl > 69806-50-4 > single chemical compound > butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate > O=C(OCCCC)C(C)OC(C=C2)=CC=C2OC1=NC=C(C=C1)C(F)(F)F > O=C(OCCCC)C(C)OC(C=C2)=CC=C2OC1=NC=C(C=C1)C(F)(F)F > InChI=1/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 > VAIZTNZGPYBOGF-UHFFFAOYAP > Phase I testing in progress > structure modified v2b $$$$ 27 28 0 0 1 0 0 0 0 0 1 V2000 12.6849 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5234 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5234 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6849 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8280 -2.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3802 -1.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -4.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 -4.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -4.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -0.1844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -2.4890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.9896 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1327 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2758 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4374 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 1 0 0 0 2 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40767 > 14855 > 34855 > 145_TOXCST_v2c > C19H20F3NO4 > 383.3616 > defined organic > parent > tested chemical > Fluazifop-P-butyl > 79241-46-6 > single chemical compound > stereochem > butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate > O=C(OCCCC)[C@H](OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1)C > O=C(OCCCC)[C@H](OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1)C > InChI=1/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1 > VAIZTNZGPYBOGF-CYBMUJFWBN > Phase I testing in progress $$$$ 29 30 0 0 0 0 0 0 0 0 2 V2000 4.5339 -3.7480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -1.8015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.4957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9539 -1.9586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -0.6529 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5565 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8295 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -4.5702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4321 -5.8759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3923 -3.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9539 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 -5.7067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6068 -3.4337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0904 -5.2110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -3.2765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -5.5495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M CHG 4 16 1 17 -1 19 1 20 -1 M END > 40468 > 12551 > 32551 > 146_TOXCST_v2c > C13H4Cl2F6N4O4 > 465.0917 > defined organic > parent > tested chemical > Fluazinam > 79622-59-6 > single chemical compound > 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine > ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1 > ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1 > InChI=1/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)/f/h23H > UZCGKGPEKUCDTF-MPIMZMORCB > Phase I testing in progress $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 2.2912 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -2.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -4.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -4.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -1.9897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -0.6572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -6.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -3.9432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 3 0 0 0 0 M END > 40470 > 12398 > 32398 > 147_TOXCST_v2c > C12H6F2N2O2 > 248.185 > defined organic > parent > tested chemical > Fludioxonil > 131341-86-1 > single chemical compound > 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile > FC3(F)OC(C(O3)=CC=C2)=C2C1=CNC=C1C#N > FC3(F)OC(C(O3)=CC=C2)=C2C1=CNC=C1C#N > InChI=1/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H > MUJOIMFVNIBMKC-UHFFFAOYAI > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 9.3736 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -2.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5004 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -3.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5004 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6657 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -4.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -4.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6657 -0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -1.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8054 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -3.9185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -1.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -2.6507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -5.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -5.7752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -6.0698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 40471 > 12552 > 32552 > 148_TOXCST_v2c > C14H13F4N3O2S > 363.3305 > defined organic > parent > tested chemical > Flufenacet > 142459-58-3 > single chemical compound > N-(4-fluorophenyl)-N-isopropyl-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide > O=C(COC2=NN=C(C(F)(F)F)S2)N(C(C)C)C1=CC=C(F)C=C1 > O=C(COC2=NN=C(C(F)(F)F)S2)N(C(C)C)C1=CC=C(F)C=C1 > InChI=1/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 > IANUJLZYFUDJIH-UHFFFAOYAX > Phase I testing in progress $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 5.3329 -4.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -5.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 -5.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3179 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3107 -3.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 -5.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3107 -5.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -4.6150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 -6.9151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -3.2818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -5.9482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3179 -2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3104 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6436 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3175 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6507 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 26 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40472 > 14618 > 34618 > 149_TOXCST_v2c > C16H13ClF4N2O4 > 408.732 > defined organic > parent > tested chemical > Flufenpyr-ethyl > 188489-07-8 > single chemical compound > ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetate > ClC1=CC(F)=C(N2N=CC(C(F)(F)F)=C(C)C2=O)C=C1OCC(OCC)=O > ClC1=CC(F)=C(N2N=CC(C(F)(F)F)=C(C)C2=O)C=C1OCC(OCC)=O > InChI=1/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3 > DNUAYCRATWAJQE-UHFFFAOYAK > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 2 V2000 2.6400 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -5.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -5.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.3128 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 -2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -1.1620 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6337 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6481 -0.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -5.7763 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6481 -5.7763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6337 -6.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9506 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2818 -3.4635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9506 -2.1323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9506 -4.7948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -6.9270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 4 16 1 17 -1 19 1 20 -1 M END > 40473 > 12553 > 32553 > 150_TOXCST_v2c > C16H12ClF4N3O4 > 421.7308 > defined organic > parent > tested chemical > Flumetralin > 62924-70-3 > single chemical compound > N-(2-chloro-6-fluorobenzyl)-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline > ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1 > ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1 > InChI=1/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3 > PWNAWOCHVWERAR-UHFFFAOYAL > Phase I testing in progress $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 3.4438 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -3.9887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -2.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -3.9887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -5.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -3.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -2.8990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -3.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1287 -3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1287 -4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -5.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -5.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 -5.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 40474 > 12615 > 32615 > 151_TOXCST_v2c > C12H9F2N5O2S > 325.294 > defined organic > parent > tested chemical > Flumetsulam > 98967-40-9 > single chemical compound > tautomers > N-(2,6-difluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide > FC1=CC=CC(F)=C1NS(=O)(C3=NN2C=CC(C)=NC2=N3)=O > FC1=CC=CC(F)=C1NS(=O)(C3=NN2C=CC(C)=NC2=N3)=O > InChI=1/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 > RXCPQSJAVKGONC-UHFFFAOYAP > Phase I testing in progress $$$$ 29 31 0 0 0 0 0 0 0 0 1 V2000 4.4691 -2.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -4.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -0.0502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 -2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 -4.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9299 -2.4228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9299 -4.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6204 -5.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9887 -5.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9299 -7.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5536 -4.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9887 -4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5536 -3.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9762 -2.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5536 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 9 2 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 40475 > 12554 > 32554 > 152_TOXCST_v2c > C21H23ClFNO5 > 423.8624 > defined organic > parent > tested chemical > Flumiclorac-pentyl > 87546-18-7 > single chemical compound > pentyl [2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)-4-fluorophenoxy]acetate > O=C(C3=C2CCCC3)N(C2=O)C1=CC(OCC(OCCCCC)=O)=C(Cl)C=C1F > O=C(C3=C2CCCC3)N(C2=O)C1=CC(OCC(OCCCCC)=O)=C(Cl)C=C1F > InChI=1/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3 > IRECWLYBCAZIJM-UHFFFAOYAY > Phase I testing in progress $$$$ 26 29 0 0 0 0 0 0 0 0 1 V2000 5.6764 -8.0648 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 -6.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -5.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -5.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -6.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 -5.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 -3.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 -2.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -3.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.7591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -4.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -3.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -5.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -6.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -6.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -8.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -7.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -4.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40476 > 12555 > 32555 > 153_TOXCST_v2c > C19H15FN2O4 > 354.3318 > defined organic > parent > tested chemical > Flumioxazin > 103361-09-7 > single chemical compound > 2-(7-fluoro-3-oxo-4-prop-2-yn-1-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione > FC1=CC(OCC2=O)=C(N2CC#C)C=C1N3C(C4=C(CCCC4)C3=O)=O > FC1=CC(OCC2=O)=C(N2CC#C)C=C1N3C(C4=C(CCCC4)C3=O)=O > InChI=1/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 > FOUWCSDKDDHKQP-UHFFFAOYAN > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 2.3025 -0.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -2.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0587 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 -3.8129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7218 -1.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 -3.3248 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -2.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -3.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 40477 > 628 > 20628 > 154_TOXCST_v2c > C10H11F3N2O > 232.2023 > defined organic > parent > tested chemical > Fluometuron > 2164-17-2 > single chemical compound > 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea > O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C > O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C > InChI=1/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)/f/h14H > RZILCCPWPBTYDO-YHMJCDSICM > Phase I testing in progress $$$$ 32 35 0 0 0 0 0 0 0 0 1 V2000 6.6634 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -5.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -5.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -4.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -2.3139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -4.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6469 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6469 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -5.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6449 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9712 -5.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9712 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6386 -5.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6386 -3.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9795 -4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 -5.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -6.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 40478 > 14625 > 34625 > 155_TOXCST_v2c > C21H16ClFN4O5 > 458.8269 > defined organic > parent > tested chemical > Fluoxastrobin > 361377-29-9 > single chemical compound > stereochem > (E)-(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime > ClC1=C(OC2=NC=NC(OC3=C(\C(C4=NOCCO4)=N/OC)C=CC=C3)=C2F)C=CC=C1 > ClC1=C(OC2=NC=NC(OC3=C(\C(C4=NOCCO4)=N/OC)C=CC=C3)=C2F)C=CC=C1 > InChI=1/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ > UFEODZBUAFNAEU-NLRVBDNBBQ > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.4669 -1.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -3.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -1.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -3.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -3.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -5.2933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0813 -3.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -5.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 M END > 40479 > 14627 > 34627 > 156_TOXCST_v2c > C7H5Cl2FN2O3 > 255.0306 > defined organic > parent > tested chemical > Fluroxypyr > 69377-81-7 > single chemical compound > [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid > NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl > NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl > InChI=1/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)/f/h13H,11H2 > MEFQWPUMEMWTJP-VMIOWZCSCG > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 3.4765 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -1.3421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -4.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -5.3361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -4.0101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -1.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 -1.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7095 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8576 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0218 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1699 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40334 > 14303 > 34303 > 157_TOXCST_v2c > C15H21Cl2FN2O3 > 367.2432 > defined organic > parent > tested chemical > Fluroxypyr-meptyl > 81406-37-3 > single chemical compound > 1-methylheptyl [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate > FC1=C(Cl)C(N)=C(Cl)C(OCC(OC(C)CCCCCC)=O)=N1 > FC1=C(Cl)C(N)=C(Cl)C(OCC(OC(C)CCCCCC)=O)=N1 > InChI=1/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)/f/h19H2 > OLZQTUCTGLHFTQ-SDRQFZCRCA > Phase I testing in progress $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 7.3097 -2.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -3.2916 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -0.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -1.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6141 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -5.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 -5.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -7.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 -6.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -6.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -8.6053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 19 2 0 0 0 0 M END > 40480 > 4235 > 24235 > 158_TOXCST_v2c > C16H15F2N3Si > 315.3927 > organometallic > tested chemical > Flusilazole > 85509-19-9 > single chemical compound > 1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole > C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3 > InChI=1/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 > FQKUGOMFVDPBIZ-UHFFFAOYAI > Phase I testing in progress $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 11.8861 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0330 -2.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8861 -0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7261 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -1.9940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2854 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -4.6528 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -4.6528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -2.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -3.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -3.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -4.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -5.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 40481 > 12556 > 32556 > 159_TOXCST_v2c > C15H15ClFN3O3S2 > 403.8793 > defined organic > parent > tested chemical > Fluthiacet-methyl > 117337-19-6 > single chemical compound > methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)thio]acetate > O=C(CSC1=C(Cl)C=C(F)C(/N=C(SC3=O)/N2N3CCCC2)=C1)OC > O=C(CSC1=C(Cl)C=C(F)C(/N=C(SC3=O)/N2N3CCCC2)=C1)OC > InChI=1/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14- > ZCNQYNHDVRPZIH-JXAWBTAJBF > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 2.2909 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -7.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -7.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -7.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -5.9803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -4.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -8.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -6.8176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -9.1453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -5.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -4.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 -1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 40482 > 4109 > 24109 > 160_TOXCST_v2c > C17H16F3NO2 > 323.3096 > defined organic > parent > tested chemical > Flutolanil > 66332-96-5 > single chemical compound > N-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide > CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F > CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F > InChI=1/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)/f/h21H > PTCGDEVVHUXTMP-PKSOQXRJCK > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.9479 -4.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -1.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -1.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -0.6874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 -2.5080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -2.9914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 40483 > 1385 > 21385 > 161_TOXCST_v2c > C9H4Cl3NO2S > 296.5576 > defined organic > parent > tested chemical > Folpet > 133-07-3 > single chemical compound > 2-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione > O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl > O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl > InChI=1/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H > HKIOYBQGHSTUDB-UHFFFAOYAD > Phase I testing in progress $$$$ 31 32 0 0 0 0 0 0 0 0 1 V2000 5.7606 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -4.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -6.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -6.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -6.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 -4.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -4.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5086 -6.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6607 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -5.9759 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -4.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 -7.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -5.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -7.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -7.9763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -9.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -7.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 40536 > 14753 > 34753 > 162_TOXCST_v2c > C17H20N6O7S > 452.4417 > defined organic > parent > tested chemical > Foramsulfuron > 173159-57-4 > single chemical compound > 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide > O=C(NS(=O)(C2=C(C(N(C)C)=O)C=CC(NC=O)=C2)=O)NC1=NC(OC)=CC(OC)=N1 > O=C(NS(=O)(C2=C(C(N(C)C)=O)C=CC(NC=O)=C2)=O)NC1=NC(OC)=CC(OC)=N1 > InChI=1/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)/f/h18,21-22H > PXDNXJSDGQBLKS-PCCCEYSUCF > Phase I testing in progress $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 4.5978 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 -3.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -3.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2141 -1.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2141 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 40484 > 14634 > 34634 > 163_TOXCST_v2c > C12H10ClN3O > 247.6803 > defined organic > parent > tested chemical > Forchlorfenuron > 68157-60-8 > single chemical compound > 1-(2-chloropyridin-4-yl)-3-phenylurea > O=C(NC2=CC=CC=C2)NC1=CC(Cl)=NC=C1 > O=C(NC2=CC=CC=C2)NC1=CC(Cl)=NC=C1 > InChI=1/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)/f/h15-16H > GPXLRLUVLMHHIK-LUXCBXFACD > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 2.3123 -2.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -3.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -5.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -5.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -5.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9264 -3.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 -5.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2179 -3.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3689 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40485 > 12405 > 32405 > 164_TOXCST_v2c > C11H15N3O2 > 221.2557 > defined organic > complex HCl > tested chemical > Formetanate hydrochloride > 23422-53-9 > single chemical compound > parent [22259-30-9] > 3-{[(1E)-(dimethylamino)methylene]amino}phenyl methylcarbamate > O=C(NC)OC1=CC=CC(/N=C/N(C)C)=C1 > O=C(NC)OC1=CC=CC(/N=C/N(C)C)=C1 > InChI=1/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+/f/h12H > RMFNNCGOSPBBAD-GDMRNGPFDV > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 3.4289 -2.1235 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -0.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 -3.3914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 -2.5233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -3.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -3.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -0.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2457 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 -3.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -5.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40597 > 14930 > 34930 > 165_TOXCST_v2c > C9H18NO3PS2 > 283.3479 > defined organic > parent > tested chemical > Fosthiazate > 98886-44-3 > single chemical compound > S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate > O=P(SC(C)CC)(N(CCS1)C1=O)OCC > O=P(SC(C)CC)(N(CCS1)C1=O)OCC > InChI=1/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 > DUFVKSUJRWYZQP-UHFFFAOYAY > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 3.8198 -4.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -3.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -4.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 -4.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 -2.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -4.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 -2.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8996 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8996 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0498 -4.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2000 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -2.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 -6.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -5.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -6.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -6.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -5.3392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 2 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 17 2 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 40486 > 14650 > 34650 > 166_TOXCST_v2c > C13H15ClN6O7S > 434.8122 > defined organic > parent > tested chemical > Halosulfuron-methyl > 100784-20-1 > single chemical compound > methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate > O=C(NC2=NC(OC)=CC(OC)=N2)NS(C1=C(C(OC)=O)C(Cl)=NN1C)(=O)=O > O=C(NC2=NC(OC)=CC(OC)=N2)NS(C1=C(C(OC)=O)C(Cl)=NN1C)(=O)=O > InChI=1/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)/f/h17,19H > FMGZEUWROYGLAY-FQFUPTBWCS > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.7901 -2.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -4.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -4.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -4.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 -4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -4.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8203 -4.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8203 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -6.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -2.6756 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9785 -6.6620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 -5.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40487 > 14653 > 34653 > 167_TOXCST_v2c > C14H17Cl2N3O > 314.2103 > defined organic > parent > tested chemical > Hexaconazole > 79983-71-4 > single chemical compound > mixture of 2R,S isomers, structure shown without stereochem > 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol > ClC1=CC(Cl)=CC=C1C(CCCC)(O)CN2C=NC=N2 > ClC1=CC(Cl)=CC=C1C(CCCC)(O)CN2C=NC=N2 > InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 > STMIIPIFODONDC-UHFFFAOYAV > Phase I testing in progress $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 2.3179 -3.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -1.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 -3.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -1.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -5.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -5.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -5.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 -5.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 M END > 40488 > 4145 > 24145 > 168_TOXCST_v2c > C12H20N4O2 > 252.3128 > defined organic > parent > tested chemical > Hexazinone > 51235-04-2 > single chemical compound > 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione > O=C2/N=C(\N(C)C(=O)N2C1CCCCC1)N(C)C > O=C2/N=C(\N(C)C(=O)N2C1CCCCC1)N(C)C > InChI=1/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 > CAWXEEYDBZRFPE-UHFFFAOYAU > Phase I testing in progress $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 6.3391 -3.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 -1.8509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 -3.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6497 -3.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0206 -2.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 -5.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8111 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -4.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9603 -3.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8111 -5.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9603 -6.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0975 -4.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0975 -5.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 1 0 0 0 6 10 1 6 0 0 0 7 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40489 > 4299 > 24299 > 169_TOXCST_v2c > C17H21ClN2O2S > 352.8788 > defined organic > parent > tested chemical > Hexythiazox > 78587-05-0 > single chemical compound > stereochem > (4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide > C[C@H]2[C@@H](SC(=O)N2C(=O)NC1CCCCC1)c3ccc(Cl)cc3 > C[C@H]2[C@@H](SC(=O)N2C(=O)NC1CCCCC1)c3ccc(Cl)cc3 > InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1/f/h19H > XGWIJUOSCAQSSV-YSMOHUGXDF > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 3.4492 -3.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -4.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -4.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -5.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -5.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -6.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -1.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -1.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40304 > 14227 > 34227 > 170_TOXCST_v2c > C12H23NO3 > 229.3159 > defined organic > parent > tested chemical > Icaridin > 119515-38-7 > single chemical compound > mixture of 1R,S and 2R,S stereoisomers, structure shown without stereochem > sec-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate > O=C(OC(C)CC)N1C(CCO)CCCC1 > O=C(OC(C)CC)N1C(CCO)CCCC1 > InChI=1/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 > QLHULAHOXSSASE-UHFFFAOYAQ > Phase I testing in progress $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 5.7691 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -2.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 -4.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -4.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -4.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -4.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -6.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -4.0209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -2.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2011 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 7 12 2 0 0 0 0 8 16 2 0 0 0 0 10 11 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 15 2 0 0 0 0 17 19 1 0 0 0 0 M END > 40490 > 4151 > 24151 > 171_TOXCST_v2c > C14H14Cl2N2O > 297.1798 > defined organic > parent > tested chemical > Imazalil > 35554-44-0 > single chemical compound > 1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole > Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2 > Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2 > InChI=1/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 > PZBPKYOVPCNPJY-UHFFFAOYAI > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 4.6596 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 -5.8912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -6.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -7.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -7.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -4.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -4.6137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -9.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -2.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -7.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -4.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 -8.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3543 -8.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1153 -5.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > 40491 > 14664 > 34664 > 172_TOXCST_v2c > C15H19N3O4 > 305.3291 > defined organic > parent > tested chemical > Imazamox > 114311-32-9 > single chemical compound > tautomers > 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid > O=C1NC(C2=NC=C(COC)C=C2C(O)=O)=NC(C)1C(C)C > O=C1NC(C2=NC=C(COC)C=C2C(O)=O)=NC(C)1C(C)C > InChI=1/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/f/h17,19H > NUPJIGQFXCQJBK-FQFUPTBWCR > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 2.1020 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -2.3861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -4.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -4.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1429 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -4.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -4.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4685 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -2.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -4.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -5.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -5.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 40323 > 14270 > 34270 > 173_TOXCST_v2c > C14H17N3O3 > 275.3031 > defined organic > parent > tested chemical > Imazapic > 104098-48-8 > single chemical compound > mixture of R,S stereoisomers, structure shown without stereochem, tautomers > 2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid > O=C(O)C1=CC(C)=CN=C1C2=NC(C(C(C)C)(C)N2)=O > O=C(O)C1=CC(C)=CN=C1C2=NC(C(C(C)C)(C)N2)=O > InChI=1/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)/f/h17-18H > PVSGXWMWNRGTKE-JLGFQASFCX > Phase I testing in progress $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 3.9871 -2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 -1.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 -4.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -2.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -4.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -1.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 -4.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -5.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -6.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -4.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 -2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 19 2 0 0 0 0 M END > 40492 > 14665 > 34665 > 174_TOXCST_v2c > C13H15N3O3 > 261.2765 > defined organic > parent > tested chemical > Imazapyr > 81334-34-1 > single chemical compound > tautomers > 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid > O=C1NC(C2=NC=CC=C2C(O)=O)=NC(C)1C(C)C > O=C1NC(C2=NC=CC=C2C(O)=O)=NC(C)1C(C)C > InChI=1/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/f/h15,17H > CLQMBPJKHLGMQK-KJQBJTEXCK > Phase I testing in progress $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 5.7198 -3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -3.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 -5.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -3.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 -5.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 -4.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -3.9816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -1.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -1.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -3.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9734 -6.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8526 -5.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -1.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 -3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1057 -4.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8526 -6.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 40493 > 4152 > 24152 > 175_TOXCST_v2c > C17H17N3O3 > 311.3352 > defined organic > parent > tested chemical > Imazaquin > 81335-37-7 > single chemical compound > mixture of R,S isomers, structure shown without stereochem > 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)quinoline-3-carboxylic acid > OC(=O)c2cc3ccccc3nc2C=1NC(=O)C(C)(N=1)C(C)C > OC(=O)c2cc3ccccc3nc2C=1NC(=O)C(C)(N=1)C(C)C > InChI=1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/f/h19,21H > CABMTIJINOIHOD-PXPUHDKACS > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 1.9871 -3.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -3.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -3.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6903 -5.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -4.5331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -4.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -6.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -5.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -7.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -7.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -7.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -8.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 -6.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40494 > 4287 > 24287 > 176_TOXCST_v2c > C15H19N3O3 > 289.3297 > defined organic > parent > tested chemical > Imazethapyr > 81335-77-5 > single chemical compound > mixture of R,S isomers, structure shown without stereochem, tautomers > 5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid > OC(=O)c2cc(cnc2C=1NC(=O)C(C)(N=1)C(C)C)CC > OC(=O)c2cc(cnc2C=1NC(=O)C(C)(N=1)C(C)C)CC > InChI=1/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/f/h17,19H > XVOKUMIPKHGGTN-FQFUPTBWCS > Phase I testing in progress $$$$ 17 18 0 0 0 0 0 0 0 0 2 V2000 7.1941 -2.2669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -0.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 -1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 -0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 -2.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -2.6683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -4.1874 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4464 -4.5888 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2031 -5.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 40495 > 12442 > 32442 > 177_TOXCST_v2c > C9H10ClN5O2 > 255.661 > defined organic > parent > tested chemical > Imidacloprid > 138261-41-3 > single chemical compound > tautomers, alternate CASRN [105827-78-9] > (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine > ClC(C=C2)=NC=C2CN1/C(NCC1)=N/[N+]([O-])=O > ClC(C=C2)=NC=C2CN1/C(NCC1)=N/[N+]([O-])=O > InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H/b13-9+ > YWTYJOPNNQFBPC-DLSJENCCDA > Phase I testing in progress $$$$ 36 39 0 0 1 0 0 0 0 0 1 V2000 5.6108 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -4.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3818 -5.3791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 -5.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2755 -6.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6824 -5.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -3.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -4.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 -4.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 -2.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 -4.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 -8.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7913 -6.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -5.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1266 -7.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -3.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0850 -8.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7555 -3.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0177 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0161 -5.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -7.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5511 -7.7956 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.7636 -7.1170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.8725 -9.5996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -4.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0396 -3.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9429 -8.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 -5.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -1.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1250 -6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7513 -8.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0988 -4.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 1 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 11 20 2 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 31 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 30 2 0 0 0 0 18 27 2 0 0 0 0 19 29 1 0 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 27 34 1 0 0 0 0 27 30 1 0 0 0 0 28 35 1 0 0 0 0 29 33 1 0 0 0 0 29 32 2 0 0 0 0 31 36 1 0 0 0 0 M END > 40496 > 12690 > 32690 > 178_TOXCST_v2c > C22H17ClF3N3O7 > 527.8345 > defined organic > parent > tested chemical > Indoxacarb > 173584-44-6 > single chemical compound > stereochem > methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate > O=C(N(C(C=C4)=CC=C4OC(F)(F)F)C(OC)=O)N1N=C(C(C=CC(Cl)=C3)=C3C2)[C@@]2([C@](OC)=O)OC1 > O=C(N(C(C=C4)=CC=C4OC(F)(F)F)C(OC)=O)N1N=C(C(C=CC(Cl)=C3)=C3C2)[C@@]2([C@](OC)=O)OC1 > InChI=1/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 > VBCVPMMZEGZULK-NRFANRHFBE > Phase I testing in progress $$$$ 28 28 0 0 0 0 0 0 0 0 2 V2000 7.3848 -7.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3848 -5.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -7.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5794 -7.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -7.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -9.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -9.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -9.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -9.8464 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -5.8403 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -5.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 -5.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -4.5250 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.2505 -3.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 -4.4767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 -4.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -3.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -2.5943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9083 -2.5943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9083 -3.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 -0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0667 -4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 -7.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4164 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 14 -1 28 1 M END > 40497 > 14673 > 34673 > 179_TOXCST_v2c > C14H13IN5NaO6S > 529.2422 > defined organic > salt Na > tested chemical > Iodosulfuron-methyl-sodium > 144550-36-7 > single chemical compound > sodium {[5-iodo-2-(methoxycarbonyl)phenyl]sulfonyl}[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide > O=C(OC)C1=C(S(=O)([N-]C(NC2=NC(OC)=NC(C)=N2)=O)=O)C=C(I)C=C1.[Na+] > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O)C=C(I)C=C1 > InChI=1/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1/fC14H13IN5O6S.Na/h18H;/q-1;m > JUJFQMPKBJPSFZ-VMSZTUBMCA > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 6.7359 -2.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -2.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8812 -3.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -2.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 -1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 -2.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -2.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -4.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -4.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8812 -4.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -2.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -5.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -4.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -6.3277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1832 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3399 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1832 -4.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 40498 > 4154 > 24154 > 180_TOXCST_v2c > C13H13Cl2N3O3 > 330.1666 > defined organic > parent > tested chemical > Iprodione > 36734-19-7 > single chemical compound > 3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide > O=C2N(c1cc(Cl)cc(Cl)c1)C(=O)CN2C(=O)NC(C)C > O=C2N(c1cc(Cl)cc(Cl)c1)C(=O)CN2C(=O)NC(C)C > InChI=1/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)/f/h16H > ONUFESLQCSAYKA-WYUMXYHSCC > Phase I testing in progress $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4625 -4.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -5.6884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -5.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -3.9593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -3.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -3.4582 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -4.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -2.8098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 -6.0421 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 -3.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -4.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -2.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8246 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6653 -1.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 40499 > 14676 > 34676 > 181_TOXCST_v2c > C9H17ClN3O3PS > 313.7413 > defined organic > parent > tested chemical > Isazofos > 42509-80-8 > single chemical compound > O-(5-chloro-1-isopropyl-1H-1,2,4-triazol-3-yl) O,O-diethyl thiophosphate > S=P(OCC)(OCC)OC1=NN(C(C)C)C(Cl)=N1 > S=P(OCC)(OCC)OC1=NN(C(C)C)C(Cl)=N1 > InChI=1/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3 > XRHGWAGWAHHFLF-UHFFFAOYAN > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 3.4613 -2.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 -2.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -2.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4908 -5.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -3.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -2.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -3.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 -6.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -6.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -5.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -4.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -7.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -5.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 7 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 9 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 19 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 40500 > 4159 > 24159 > 182_TOXCST_v2c > C18H24N2O4 > 332.3942 > defined organic > parent > tested chemical > Isoxaben > 82558-50-7 > single chemical compound > N-[3-(1-ethyl-1-methylpropyl)isoxazol-5-yl]-2,6-dimethoxybenzamide > CCC(C)(CC)c2cc(NC(=O)c1c(OC)cccc1OC)on2 > CCC(C)(CC)c2cc(NC(=O)c1c(OC)cccc1OC)on2 > InChI=1/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)/f/h19H > PMHURSZHKKJGBM-LILDFLRNCJ > Phase I testing in progress $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 3.8402 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -5.0787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -3.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -1.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0019 -3.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0019 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 -3.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 -5.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 -1.3345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4581 -5.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6005 -5.9811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 -4.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7860 -6.4804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 40519 > 14723 > 34723 > 183_TOXCST_v2c > C15H12F3NO4S > 359.3203 > defined organic > parent > tested chemical > Isoxaflutole > 141112-29-0 > single chemical compound > (5-cyclopropylisoxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone > O=C(C3=C(S(=O)(C)=O)C=C(C(F)(F)F)C=C3)C1=C(C2CC2)ON=C1 > O=C(C3=C(S(=O)(C)=O)C=C(C(F)(F)F)C=C3)C1=C(C2CC2)ON=C1 > InChI=1/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 > OYIKARCXOQLFHF-UHFFFAOYAB > Phase I testing in progress $$$$ 31 32 0 0 0 0 0 0 0 0 2 V2000 3.4627 -3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -2.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -4.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -4.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -5.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -6.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -7.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -8.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -9.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -7.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -10.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -8.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -9.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -10.5641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 -10.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -11.2097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -9.3786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -11.7379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -2.5823 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2889 -1.9250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > 40501 > 4160 > 24160 > 184_TOXCST_v2c > C19H15ClF3NO7 > 461.7731 > defined organic > parent > tested chemical > Lactofen > 77501-63-4 > single chemical compound > 2-ethoxy-1-methyl-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate > Clc2cc(ccc2Oc1cc(C(=O)OC(C)C(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F > Clc2cc(ccc2Oc1cc(C(=O)OC(C)C(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F > InChI=1/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3 > CONWAEURSVPLRM-UHFFFAOYAB > Phase I testing in progress $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 1.1740 -3.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -3.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -3.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -5.2881 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 -3.9766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 -1.3009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 6 0 0 0 7 9 1 0 0 0 0 9 12 1 1 0 0 0 M END > 40502 > 686 > 20686 > 185_TOXCST_v2c > C6H6Cl6 > 290.8298 > defined organic > parent > tested chemical > Lindane > 58-89-9 > single chemical compound > lindane (gamma-HCH), stereochem, same 2D structure alpha-HCH [319-84-6], beta-HCH [319-85-7], delta-HCH [319-86-8], epsilon-HCH [6108-10-7], zeta-HCH or iota-HCH [6108-11-8], eta-HCH [6108-12-9], theta-HCH [6108-13-0] > (1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane > Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl > Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl > InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ > JLYXXMFPNIAWKQ-GNIYUCBRBU > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.8018 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 -2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -3.9867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -2.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1031 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 13 15 1 0 0 0 0 M END > 40503 > 4163 > 24163 > 186_TOXCST_v2c > C9H10Cl2N2O2 > 249.0939 > defined organic > parent > tested chemical > Linuron > 330-55-2 > single chemical compound > N'-(3,4-dichlorophenyl)-N-methoxy-N-methylurea > Clc1ccc(NC(=O)N(C)OC)cc1Cl > Clc1ccc(NC(=O)N(C)OC)cc1Cl > InChI=1/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H > XKJMBINCVNINCA-XWKXFZRBCI > Phase I testing in progress $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 2.3016 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -3.9832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -5.3161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -6.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -1.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -5.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40504 > 790 > 20790 > 187_TOXCST_v2c > C10H19O7PS > 314.2924 > defined organic > parent > tested chemical > Malaoxon > 1634-78-2 > single chemical compound > diethyl 2-[(dimethoxyphosphoryl)thio]succinate > O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC > O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC > InChI=1/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 > WSORODGWGUUOBO-UHFFFAOYAC > Phase I testing in progress $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 2.3016 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -3.9832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -5.3161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -5.3161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -6.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -1.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -5.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 40505 > 791 > 20791 > 188_TOXCST_v2c > C10H19O6PS2 > 330.358 > defined organic > parent > tested chemical > Malathion > 121-75-5 > single chemical compound > diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate > O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC > O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC > InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 > JXSJBGJIGXNWCI-UHFFFAOYAK > Phase I testing in progress $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 -1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 40506 > 792 > 20792 > 189_TOXCST_v2c > C4H4N2O2 > 112.0868 > defined organic > parent > tested chemical > Maleic hydrazide > 123-33-1 > single chemical compound > 1,2-dihydropyridazine-3,6-dione > O=C1C=CC(=O)NN1 > O=C1C=CC(=O)NN1 > InChI=1/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)/f/h5-6H > BGRDGMRNKXEXQD-JYEHRPOACL > Phase I testing in progress $$$$ 22 18 0 0 0 0 0 0 0 0 2 V2000 9.3262 -1.5295 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 4.5232 -3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -2.4528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5190 -4.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -5.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -7.0879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -5.9222 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 4.5232 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -0.1585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -1.3057 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 0.6528 -3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -4.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -5.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -6.9294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -5.7823 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 0.6528 -1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -1.1471 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 9.2609 -4.2901 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 6 1 2 8 -1 11 -1 18 -1 21 -1 22 2 M END > 40507 > 14695 > 34695 > 190_TOXCST_v2c > C8H12MnN4S8Zn > 541.0747 > organometallic > tested chemical > Mancozeb > 8018-01-7 > single chemical compound > manganese(2+) ethane-1,2-diylbis(dithiocarbamate) zinc ethane-1,2-diylbis(dithiocarbamate) > S=C([S-])NCCNC([S-])=S.S=C([S-])NCCNC([S-])=S.[Zn+2].[Mn+2] > InChI=1/2C4H8N2S4.Mn.Zn/c2*7-3(8)5-1-2-6-4(9)10;;/h2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;2*+2/p-4/f2C4H6N2S4.Mn.Zn/h2*5-6H;;/q2*-2;2m > CHNQZRKUZPNOOH-VGDPIMQHCF > Phase I testing in progress $$$$ 11 9 0 0 0 0 0 0 0 0 2 V2000 1.1542 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.1291 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -2.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -1.4609 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 6.9171 -3.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 0.0000 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 3 2 -1 9 -1 11 2 M END > 40508 > 794 > 20794 > 191_TOXCST_v2c > C4H6MnN2S4 > 265.3019 > organometallic > tested chemical > Maneb > 12427-38-2 > single chemical compound > manganese(2+) ethane-1,2-diylbis(dithiocarbamate) > [Mn+2].[S-]C(=S)NCCNC(=S)[S-] > InChI=1/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2/fC4H6N2S4.Mn/h5-6H;/q-2;m > YKSNLCVSTHTHJA-QWYVYJHGCE > Phase I testing in progress $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.3223 -2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -2.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0915 -1.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -3.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -3.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 40335 > 4195 > 24195 > 192_TOXCST_v2c > C9H9ClO3 > 200.619 > defined organic > parent > tested chemical > MCPA > 94-74-6 > single chemical compound > (4-chloro-2-methylphenoxy)acetic acid > O=C(O)COC1=C(C)C=C(Cl)C=C1 > O=C(O)COC1=C(C)C=C(Cl)C=C1 > InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H > WHKUVVPPKQRRBV-WXRBYKJCCG > Phase I testing in progress $$$$ 9 8 0 0 0 0 0 0 0 0 2 V2000 1.1901 -2.5417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4313 -3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -3.9406 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M CHG 2 1 1 9 -1 M END > 40509 > 4170 > 24170 > 193_TOXCST_v2c > C7H16ClN > 149.6616 > defined organic > salt Cl > tested chemical > Mepiquat chloride > 24307-26-4 > single chemical compound > ammonium, parent [15302-91-7] > 1,1-dimethylpiperidinium chloride > [Cl-].C[N+]1(C)CCCCC1 > C[N+]1(C)CCCCC1 > InChI=1/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1/fC7H16N.Cl/h;1h/qm;-1 > VHOVSQVSAAQANU-KASJNZJOCU > Phase I testing in progress $$$$ 33 34 0 0 0 0 0 0 0 0 1 V2000 2.2848 -3.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -5.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -5.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -3.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -5.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -7.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 -7.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -7.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 -5.7052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 -6.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -6.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -4.5149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 -4.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 -5.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4416 -3.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3980 -4.5149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4391 -2.2438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7550 -3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4092 -3.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7252 -4.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7662 -2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4503 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8209 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3545 -5.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6816 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -1.6965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -2.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 -0.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -8.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 M END > 40511 > 14712 > 34712 > 194_TOXCST_v2c > C17H21N5O9S2 > 503.5067 > defined organic > parent > tested chemical > Mesosulfuron-methyl > 208465-21-8 > single chemical compound > methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-{[(methylsulfonyl)amino]methyl}benzoate > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O)C=C(CNS(=O)(C)=O)C=C1 > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O)C=C(CNS(=O)(C)=O)C=C1 > InChI=1/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)/f/h21-22H > NIFKBBMCXCMCAO-XBTAAFKLCR > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 2 V2000 2.3265 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -3.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -5.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -5.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -3.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -3.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 -1.1725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 -2.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2323 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -5.1424 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6161 -5.7979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9057 -5.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > 40512 > 12424 > 32424 > 195_TOXCST_v2c > C14H13NO7S > 339.3205 > defined organic > parent > tested chemical > Mesotrione > 104206-82-8 > single chemical compound > tautomers > 2-[4-(methylsulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione > O=C1C(C(C2=C([N+]([O-])=O)C=C(S(=O)(C)=O)C=C2)=O)C(CCC1)=O > O=C1C(C(C2=C([N+]([O-])=O)C=C(S(=O)(C)=O)C=C2)=O)C(CCC1)=O > InChI=1/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 > KPUREKXXPHOJQT-UHFFFAOYAN > Phase I testing in progress $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 3.4691 -3.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -5.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -3.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 40513 > 4175 > 24175 > 196_TOXCST_v2c > C15H21NO4 > 279.3315 > defined organic > parent > tested chemical > Metalaxyl > 57837-19-1 > single chemical compound > stereochem, same 2D structure [70630-17-0] > methyl 2-[(2,6-dimethylphenyl)(methoxyacetyl)amino]propanoate > Cc1cccc(C)c1N(C(=O)COC)C(C)C(=O)OC > Cc1cccc(C)c1N(C(=O)COC)C(C)C(=O)OC > InChI=1/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 > ZQEIXNIJLIKNTD-UHFFFAOYAF > Phase I testing in progress $$$$ 9 4 0 0 0 0 0 0 0 0 2 V2000 0.6561 -1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -2.3057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 0.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 5.7235 -1.2622 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.5059 -4.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -4.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 -4.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 M CHG 2 5 -1 6 1 M END > 40515 > 20361 > 40361 > 197_TOXCST_v2c > C2H10NNaO3S2 > 183.2255 > defined organic > salt Na complex 3H2O > tested chemical > Metam-sodium hydrate > 6734-80-1 > single chemical compound > CASRN for a compound containing x hydrates; structure shown trihydrate; parent [144-54-7] > sodium methylcarbamodithioate trihydrate > CNC([S-])=S.[Na+].O.O.O > SC(NC)=S > InChI=1/C2H5NS2.Na.3H2O/c1-3-2(4)5;;;;/h1H3,(H2,3,4,5);;3*1H2/q;+1;;;/p-1/fC2H4NS2.Na.3H2O/h3H;;;;/q-1;m;;; > QRQDRWKSESXODM-BNJCYROACC > Phase I testing in progress > CofA indicates that tested chemcial was the trihydrate (30% water.) $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.9962 -1.3252 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -1.3252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -1.3252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 40516 > 4177 > 24177 > 198_TOXCST_v2c > C2H8NO2PS > 141.1292 > defined organic > parent > tested chemical > Methamidophos > 10265-92-6 > single chemical compound > O,S-dimethyl amidothiophosphate > NP(=O)(OC)SC > NP(=O)(OC)SC > InChI=1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/f/h3H2 > NNKVPIKMPCQWCG-ZZOWFUDICA > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 7.6582 -3.9305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6582 -2.5978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -2.5978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 -1.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -3.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -2.1149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -0.3766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6582 -1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8170 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9909 -2.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6572 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40520 > 819 > 20819 > 199_TOXCST_v2c > C6H11N2O4PS3 > 302.3313 > defined organic > parent > tested chemical > Methidathion > 950-37-8 > single chemical compound > S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate > S=P(SCN1C(=O)SC(=N1)OC)(OC)OC > S=P(SCN1C(=O)SC(=N1)OC)(OC)OC > InChI=1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 > MEBQXILRKZHVCX-UHFFFAOYAL > Phase I testing in progress $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 6.9070 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -1.3261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -1.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 40521 > 2267 > 22267 > 200_TOXCST_v2c > C5H10N2O2S > 162.2101 > defined organic > parent > tested chemical > Methomyl > 16752-77-5 > single chemical compound > stereochem > methyl (1E)-N-{[(methylamino)carbonyl]oxy}ethanimidothioate > CSC(C)=NOC(=O)NC > CSC(C)=NOC(=O)NC > InChI=1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+/f/h6H > UHXUZOCRWCRNSJ-QLMXXTQJDY > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 4.4361 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5222 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > 40522 > 827 > 20827 > 201_TOXCST_v2c > C16H15Cl3O2 > 345.6481 > defined organic > parent > tested chemical > Methoxychlor > 72-43-5 > single chemical compound > 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis[4-(methyloxy)benzene] > ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl > ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl > InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3 > IAKOZHOLGAGEJT-UHFFFAOYAO > Phase I testing in progress $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 5.7378 -3.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -3.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -3.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -5.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -3.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -5.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -5.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -3.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 -3.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 -3.2886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 -3.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 -5.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3335 -3.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3335 -1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4894 -3.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4894 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 -3.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 -1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7597 -3.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 -1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 -1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3704 -1.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > 40523 > 12628 > 32628 > 202_TOXCST_v2c > C22H28N2O3 > 368.4693 > defined organic > parent > tested chemical > Methoxyfenozide > 161050-58-4 > single chemical compound > N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide > O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=C(C)C(OC)=CC=C1 > O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=C(C)C(OC)=CC=C1 > InChI=1/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/f/h23H > QCAWEPFNJXQPAN-MPIMZMORCV > Phase I testing in progress $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 3.9893 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -2.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 40449 > 4182 > 24182 > 203_TOXCST_v2c > C3H8O2 > 76.0944 > defined organic > parent > tested chemical > Methyl cellosolve > 109-86-4 > single chemical compound > 2-methoxyethanol > OCCOC > OCCOC > InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 > XNWFRZJHXBZDAG-UHFFFAOYAC > Phase I testing in progress $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.3031 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -3.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 7 13 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > 40533 > 20001 > 40001 > 204_TOXCST_v2c > C9H8O4 > 180.1574 > defined organic > parent > tested chemical > Methyl hydrogen phthalate > 4376-18-5 > single chemical compound > 2-(methoxycarbonyl)benzoic acid > O=C(OC)C(C=CC=C1)=C1C(O)=O > O=C(OC)C(C=CC=C1)=C1C(O)=O > InChI=1/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)/f/h10H > FNJSWIPFHMKRAT-KZFATGLACZ > Phase I testing in progress $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 3.3274 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -1.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 M END > 40517 > 7204 > 27204 > 205_TOXCST_v2c > C2H3NS > 73.1169 > defined organic > parent > tested chemical > Methyl isothiocyanate > 556-61-6 > single chemical compound > (methylimino)(thioxo)methane > S=C=NC > S=C=NC > InChI=1/C2H3NS/c1-3-2-4/h1H3 > LGDSHSYDSCRFAB-UHFFFAOYAS > Phase I testing in progress $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 3.3292 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -1.1557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 -2.3053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 M END > 40526 > 5599 > 25599 > 206_TOXCST_v2c > C3H2N2S2 > 130.1914 > defined organic > parent > tested chemical > Methylene bis(thiocyanate) > 6317-18-6 > single chemical compound > methylene bis(thiocyanate) > C(SC#N)SC#N > C(SC#N)SC#N > InChI=1/C3H2N2S2/c4-1-6-3-7-2-5/h3H2 > JWZXKXIUSSIAMR-UHFFFAOYAO > Phase I testing in progress $$$$ 11 9 0 0 0 0 0 0 0 0 2 V2000 3.4626 -1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.3963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -2.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -3.3900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.0646 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 8.0713 -1.3963 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3.9388 0.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 M CHG 3 9 -1 10 -1 11 2 M END > 40527 > 1465 > 34737 > 207_TOXCST_v2c > C4H6N2S4Zn > 275.7728 > organometallic > tested chemical > Metiram-zinc > 9006-42-2 > mixture or formulation > mixture of zineb [12122-67-7], poly(ethylenethiuram disulfide)with ammonia, structure shown zineb, molecular weight 1088.7 > zinc ethane-1,2-diylbis(dithiocarbamate) > S=C([S-])NCCNC([S-])=S.[Zn+2] > InChI=1/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2/fC4H6N2S4.Zn/h5-6H;/q-2;m > AMHNZOICSMBGDH-YQBLRJAQCZ > Phase I testing in progress $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 3.9875 -4.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -4.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -6.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -6.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -4.6095 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 40528 > 2448 > 22448 > 208_TOXCST_v2c > C15H22ClNO2 > 283.7937 > defined organic > parent > tested chemical > Metolachlor > 51218-45-2 > single chemical compound > 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide > N(C1C(=CC=CC=1CC)C)(C(=O)CCl)C(COC)C > N(C1C(=CC=CC=1CC)C)(C(=O)CCl)C(COC)C > InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 > WVQBLGZPHOPPFO-UHFFFAOYAS > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.6042 -1.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -3.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -3.9553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -1.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -3.9830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 -3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 7 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 40529 > 4204 > 24204 > 209_TOXCST_v2c > C8H14N4OS > 214.288 > defined organic > parent > tested chemical > Metribuzin > 21087-64-9 > single chemical compound > 4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5(4H)-one > NN1C(=O)/C(=N\N=C1\SC)C(C)(C)C > NN1C(=O)/C(=N\N=C1\SC)C(C)(C)C > InChI=1/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 > FOXFZRUHNHCZPX-UHFFFAOYAI > Phase I testing in progress $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 10.2093 -4.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2285 -3.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -3.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 -2.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -3.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -5.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -3.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -1.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -3.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -3.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -5.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -1.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -1.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 -1.3205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5664 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2266 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2459 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5735 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2215 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -4.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 3 25 1 0 0 0 0 4 19 2 0 0 0 0 5 19 2 0 0 0 0 6 17 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 M END > 40341 > 3864 > 23864 > 210_TOXCST_v2c > C14H15N5O6S > 381.3638 > defined organic > parent > tested chemical > Metsulfuron-methyl > 74223-64-6 > single chemical compound > methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}amino)sulfonyl]benzoate > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)nc(OC)n2 > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)nc(OC)n2 > InChI=1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/f/h17,19H > RSMUVYRMZCOLBH-FQFUPTBWCN > Phase I testing in progress $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.3108 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -1.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -1.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 -1.3310 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 -2.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 -3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0877 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2431 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 40312 > 12683 > 32683 > 211_TOXCST_v2c > C7H13O6P > 224.1483 > defined organic > parent > representative isomer in mixture > Mevinphos > 7786-34-7 > mixture or formulation > mixture of Z,E isomers structure shown E, stereochem > methyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate > O=C(OC)\C=C(OP(OC)(OC)=O)/C > O=C(OC)\C=C(OP(OC)(OC)=O)/C > InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+ > GEPDYQSQVLXLEU-AATRIKPKBH > Phase I testing in progress $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 4.1001 -4.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 -3.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 -2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 -1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 -2.2447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 -3.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -4.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 -5.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -6.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 -7.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6535 -3.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 -2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40327 > 12562 > 32562 > 212_TOXCST_v2c > C17H25NO2 > 275.3859 > defined organic > parent > tested chemical > MGK > 113-48-4 > single chemical compound > stereochem > 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione > O=C(N3CC(CC)CCCC)C1C(C3=O)C2CC1C=C2 > O=C(N3CC(CC)CCCC)C1C(C3=O)C2CC1C=C2 > InChI=1/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3 > WLLGXSLBOPFWQV-UHFFFAOYAZ > Phase I testing in progress $$$$ 42 46 0 0 1 0 0 0 0 0 1 V2000 3.3867 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -3.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -1.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 -3.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1828 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1828 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 -2.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 -2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -5.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -5.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -5.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 -5.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 -7.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -7.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -9.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -9.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -9.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -9.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -6.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -10.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 -6.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 -9.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -11.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 5 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 5 34 1 6 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 6 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 6 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 6 0 0 0 14 18 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 25 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 1 0 0 0 25 29 1 0 0 0 0 25 35 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 36 1 6 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 1 0 0 0 M END > 40530 > 14742 > 34742 > 213_TOXCST_v2c > C32H46O7 > 542.7034 > defined organic > parent > representative component in mixture > Milbemectin (mix of >70% Milbemycin A4 CAS 51596-11-3; <30% Milbemycin A3 CAS 51596-10-2) > NOCAS > mixture or formulation > mixture of milbermectrin A4 (6'-ethyl) [51596-11-3] and A3 (6'-methyl) [51596-10-2], structure shown A4, stereochem > (2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one > O=C2O[C@H]4C[C@@](O[C@]5(O[C@H](CC)[C@@H](C)CC5)C4)([H])C/C=C(C)/C[C@@H](C)/C=C/C=C1CO[C@@]3([H])[C@@](O)/1[C@]([H])2C=C(C)[C@H]3O > O=C2O[C@H]4C[C@@](O[C@]5(O[C@H](CC)[C@@H](C)CC5)C4)([H])C/C=C(C)/C[C@@H](C)/C=C/C=C1CO[C@@]3([H])[C@@](O)/1[C@]([H])2C=C(C)[C@H]3O > InChI=1/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1 > VOZIAWLUULBIPN-LRBNAKOIBL > Phase I testing in progress $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.8846 -1.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -4.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -0.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -2.0108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -1.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 40531 > 4206 > 24206 > 214_TOXCST_v2c > C9H17NOS > 187.3024 > defined organic > parent > tested chemical > Molinate > 2212-67-1 > single chemical compound > S-ethyl azepane-1-carbothioate > O=C(SCC)N1CCCCCC1 > O=C(SCC)N1CCCCCC1 > InChI=1/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 > DEDOPGXGGQYYMW-UHFFFAOYAB > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 2.3040 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -3.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -5.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -3.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0639 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2159 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 7 13 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40534 > 20002 > 40002 > 215_TOXCST_v2c > C12H14O4 > 222.2372 > defined organic > parent > tested chemical > Monobutyl phthalate > 131-70-4 > single chemical compound > 2-(butoxycarbonyl)benzoic acid > O=C(OCCCC)C(C=CC=C1)=C1C(O)=O > O=C(OCCCC)C(C=CC=C1)=C1C(O)=O > InChI=1/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)/f/h13H > YZBOVSFWWNVKRJ-NDKGDYFDCM > Phase I testing in progress $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 1.9881 -1.3298 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -2.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -2.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -4.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -2.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -1.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 M END > 40556 > 14816 > 34816 > 216_TOXCST_v2c > C7H14NO5P > 223.1635 > defined organic > parent > tested chemical > Monocrotophos > 6923-22-4 > single chemical compound > stereochem > dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate > O=P(OC)(OC)O/C(C)=C([H])/C(NC)=O > O=P(OC)(OC)O/C(C)=C([H])/C(NC)=O > InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+/f/h8H > KRTSDMXIXPKRQR-KSBUXIQHDT > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 4.6312 -4.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 -5.2903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -4.6312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -5.9315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -5.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 -6.9736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1225 -6.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1225 -4.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -3.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -5.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -4.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -6.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -6.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -7.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -5.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.3387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 5 6 3 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40535 > 4315 > 24315 > 217_TOXCST_v2c > C15H17ClN4 > 288.7753 > defined organic > parent > tested chemical > Myclobutanil > 88671-89-0 > single chemical compound > 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile > Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N > Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N > InChI=1/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 > HZJKXKUJVSEEFU-UHFFFAOYAO > Phase I testing in progress $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 1.2384 -2.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -4.8738 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -3.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -6.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3902 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.3610 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -1.4223 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -4.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -4.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -5.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 -3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 40537 > 4209 > 24209 > 218_TOXCST_v2c > C4H7Br2Cl2O4P > 380.7837 > defined organic > parent > tested chemical > Naled > 300-76-5 > single chemical compound > 1,2-dibromo-2,2-dichloroethyl dimethyl phosphate > COP(=O)(OC)OC(Br)C(Cl)(Br)Cl > COP(=O)(OC)OC(Br)C(Cl)(Br)Cl > InChI=1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 > BUYMVQAILCEWRR-UHFFFAOYAA > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.7505 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -2.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -1.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -4.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -6.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -6.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 -4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 16 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > 40538 > 4211 > 24211 > 219_TOXCST_v2c > C17H21NO2 > 271.3541 > defined organic > parent > tested chemical > Napropamide > 15299-99-7 > single chemical compound > mixture of R,S isomers, structure shown without stereochem > N,N-diethyl-2-(1-naphthyloxy)propanamide > CCN(CC)C(=O)C(C)Oc2cccc1ccccc12 > CCN(CC)C(=O)C(C)Oc2cccc1ccccc12 > InChI=1/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 > WXZVAROIGSFCFJ-UHFFFAOYAO > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 2 V2000 5.9867 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9636 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6335 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9636 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6335 -4.6043 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 -3.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -3.4559 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2968 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 40539 > 20362 > 40362 > 220_TOXCST_v2c > C13H8Cl2N2O4 > 327.1196 > defined organic > parent > tested chemical > Niclosamide > 50-65-7 > single chemical compound > 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide > O=C(NC2=CC=C([N+]([O-])=O)C=C2Cl)C1=C(O)C=CC(Cl)=C1 > O=C(NC2=CC=C([N+]([O-])=O)C=C2Cl)C1=C(O)C=CC(Cl)=C1 > InChI=1/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)/f/h16H > RJMUSRYZPJIFPJ-WYUMXYHSCI > Phase I testing in progress > structure changed v2b $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.1507 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -1.1794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -1.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -2.3071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -1.1507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -3.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -3.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > 40313 > 4216 > 24216 > 221_TOXCST_v2c > C6H3Cl4N > 230.9067 > defined organic > parent > tested chemical > Nitrapyrin > 1929-82-4 > single chemical compound > 2-chloro-6-(trichloromethyl)pyridine > ClC(Cl)(C1=NC(Cl)=CC=C1)Cl > ClC(Cl)(C1=NC(Cl)=CC=C1)Cl > InChI=1/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H > DCUJJWWUNKIJPH-UHFFFAOYAC > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 6.9205 -2.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 -2.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 -0.6744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -2.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -2.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -3.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2238 -2.6976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2238 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -0.8404 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -3.1957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -4.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -3.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3755 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 13 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 40540 > 4234 > 24234 > 222_TOXCST_v2c > C12H9ClF3N3O > 303.6676 > defined organic > parent > tested chemical > Norflurazon > 27314-13-2 > single chemical compound > 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one > FC(F)(F)c1cc(ccc1)N2\N=C/C(NC)=C(/Cl)C2=O > FC(F)(F)c1cc(ccc1)N2\N=C/C(NC)=C(/Cl)C2=O > InChI=1/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 > NVGOPFQZYCNLDU-UHFFFAOYAZ > Phase I testing in progress $$$$ 32 33 0 0 0 0 0 0 0 0 1 V2000 3.4496 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6539 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -3.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8145 -3.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9590 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8145 -1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5255 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3649 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -3.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2204 -3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -1.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0598 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -1.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0091 -2.3051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3309 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2204 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3142 -4.9648 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.6360 -2.6597 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.1196 -4.4651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.9590 -1.1445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5255 -3.1433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0598 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -1.1445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -5.1421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -5.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 2 0 0 0 0 2 9 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 15 29 1 0 0 0 0 15 31 2 0 0 0 0 16 28 1 0 0 0 0 16 32 1 0 0 0 0 17 27 1 0 0 0 0 21 27 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > 40541 > 14773 > 34773 > 223_TOXCST_v2c > C17H9ClF8N2O4 > 492.7046 > defined organic > parent > tested chemical > Novaluron > 116714-46-6 > single chemical compound > N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide > O=C(C(C(F)=CC=C1)=C1F)NC(NC2=CC(Cl)=C(C=C2)OC(F)(F)C(F)OC(F)(F)F)=O > O=C(C(C(F)=CC=C1)=C1F)NC(NC2=CC(Cl)=C(C=C2)OC(F)(F)C(F)OC(F)(F)F)=O > InChI=1/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/f/h27-28H > NJPPVKZQTLUDBO-VEORKLDJCS > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 2 V2000 4.5977 -1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -3.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -1.2873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -3.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -1.3149 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7379 -5.2965 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8873 -1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 -3.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -1.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.9724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7264 -2.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3563 -0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8873 -5.9770 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5977 -5.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1953 -0.6069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -3.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -5.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -5.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -5.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 3 12 2 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 16 2 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M CHG 4 5 1 6 1 13 -1 14 -1 M END > 40543 > 4238 > 24238 > 224_TOXCST_v2c > C12H18N4O6S > 346.3595 > defined organic > parent > tested chemical > Oryzalin > 19044-88-3 > single chemical compound > 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide > [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(N)(=O)=O > [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(N)(=O)=O > InChI=1/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)/f/h13H2 > UNAHYJYOSSSJHH-DLGLGFIGCP > Phase I testing in progress $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 6.9087 -2.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1585 -2.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1585 -0.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9107 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -2.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -4.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -2.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 -4.8141 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -4.8141 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5723 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -4.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > 40544 > 4239 > 24239 > 225_TOXCST_v2c > C15H18Cl2N2O3 > 345.221 > defined organic > parent > tested chemical > Oxadiazon > 19666-30-9 > single chemical compound > 5-tert-butyl-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one > O=C2O\C(=N/N2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C > O=C2O\C(=N/N2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C > InChI=1/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 > CHNUNORXWHYHNE-UHFFFAOYAH > Phase I testing in progress $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.3253 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9879 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -2.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -2.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -2.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9879 -1.1497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3213 -3.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9839 -2.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9839 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 40545 > 1086 > 21086 > 226_TOXCST_v2c > C7H13N3O3S > 219.2614 > defined organic > parent > tested chemical > Oxamyl > 23135-22-0 > single chemical compound > 2,6-dichloro-4-nitroaniline > O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-] > O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-] > InChI=1/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-/f/h8H > KZAUOCCYDRDERY-MGRUMOMHDZ > Phase I testing in progress $$$$ 28 30 0 0 0 0 0 0 0 0 1 V2000 3.6635 -6.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -5.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -7.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 -7.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -6.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -8.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -7.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -9.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -8.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -5.3271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -5.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -3.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 -1.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -3.9065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 -3.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 -3.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0934 -3.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 -5.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3738 -7.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -6.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4205 -5.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 40356 > 14364 > 34364 > 227_TOXCST_v2c > C17H18N4O6S > 406.413 > defined organic > parent > tested chemical > Oxasulfuron > 144651-06-9 > single chemical compound > oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate > O=C(OC2COC2)C1=C(S(=O)(NC(NC3=NC(C)=CC(C)=N3)=O)=O)C=CC=C1 > O=C(OC2COC2)C1=C(S(=O)(NC(NC3=NC(C)=CC(C)=N3)=O)=O)C=CC=C1 > InChI=1/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)/f/h20-21H > IOXAXYHXMLCCJJ-BDGWVKIOCT > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 2 V2000 10.3860 -4.0024 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2081 -3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2081 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3860 -5.3323 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7756 -1.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5259 -3.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9156 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -2.8372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -5.1550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9156 -3.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3860 -1.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5259 -1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6659 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 4 22 1 0 0 0 0 5 15 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 10 2 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 9 20 1 0 0 0 0 12 14 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > 40546 > 4241 > 24241 > 228_TOXCST_v2c > C15H11ClF3NO4 > 361.7003 > defined organic > parent > tested chemical > Oxyfluorfen > 42874-03-3 > single chemical compound > 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene > Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F > Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F > InChI=1/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 > OQMBBFQZGJFLBU-UHFFFAOYAP > Phase I testing in progress $$$$ 37 38 0 0 1 0 0 0 0 0 1 V2000 6.9084 -4.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -4.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2356 -4.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 -4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2356 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -4.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3626 -4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 -0.7611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 -6.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -6.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -5.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3626 -6.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -6.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3772 -2.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5481 -4.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -6.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2356 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -1.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -1.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1973 -5.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6364 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 20 1 6 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 6 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 6 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 14 1 0 0 0 0 10 34 1 1 0 0 0 10 35 1 6 0 0 0 11 16 1 6 0 0 0 12 24 1 6 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 40317 > 3412 > 23412 > 229_TOXCST_v2c > C22H28N2O11 > 496.46452 > defined organic > complex 2H2O > tested chemical > Oxytetracycline dihydrate > 6153-64-6 > single chemical compound > tautomers, stereochem > (4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate > O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.O.O > [C@]\21([C@H]([C@@H](C(=C(/C1=O)C(=O)N)\O)N(C)C)[C@H]([C@H]3/C(=C/2O)C(c4c([C@]3(O)C)cccc4O)=O)O)O > InChI=1/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);2*1H2/t12-,13-,14+,17+,21-,22+;;/m1../s1/f/h23H2;; > SRRPEXWCHWWJOC-YAUCRECTDQ > Phase I testing in progress > changed to dihydrate v2b $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 2.1000 -3.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -5.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -1.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0128 -1.1626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7055 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7055 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 6 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 40547 > 4242 > 24242 > 230_TOXCST_v2c > C15H20ClN3O > 293.7918 > defined organic > parent > tested chemical > Paclobutrazol > 76738-62-0 > single chemical compound > stereochem > (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol > O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C > O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C > InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 > RMOGWMIKYWRTKW-UONOGXRCBS > Phase I testing in progress $$$$ 18 18 0 0 0 0 0 0 0 0 2 V2000 5.5046 -3.3251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -2.6545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -1.5089 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3539 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8051 -1.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9601 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -3.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6527 -3.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3140 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 40548 > 1100 > 21100 > 231_TOXCST_v2c > C10H14NO5PS > 291.2606 > defined organic > parent > tested chemical > Parathion > 56-38-2 > single chemical compound > O,O-diethyl O-(4-nitrophenyl) thiophosphate > S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC > S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC > InChI=1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 > LCCNCVORNKJIRZ-UHFFFAOYAR > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 2 V2000 5.4978 -2.9728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 -2.3012 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 -1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -2.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -2.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 -1.1551 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7990 -1.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9541 -2.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -3.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6497 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > 40524 > 855 > 20855 > 232_TOXCST_v2c > C8H10NO5PS > 263.2075 > defined organic > parent > tested chemical > Parathion-methyl > 298-00-0 > single chemical compound > O,O-dimethyl O-(4-nitrophenyl) thiophosphate > S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC > S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC > InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 > RLBIQVVOMOPOHC-UHFFFAOYAW > Phase I testing in progress $$$$ 20 20 0 0 0 0 0 0 0 0 2 V2000 3.4755 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.3172 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3170 -5.3481 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1506 -3.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -4.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -1.9917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4596 -6.0067 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1426 -6.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5939 -2.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -5.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9190 -2.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 -5.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M CHG 4 4 1 5 1 10 -1 11 -1 M END > 40549 > 4245 > 24245 > 233_TOXCST_v2c > C13H19N3O4 > 281.3077 > defined organic > parent > tested chemical > Pendimethalin > 40487-42-1 > single chemical compound > N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline > [O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC > [O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC > InChI=1/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 > CHIFOSRWCNZCFN-UHFFFAOYAS > Phase I testing in progress $$$$ 32 34 0 0 0 0 0 0 0 0 1 V2000 3.8808 -2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -2.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -4.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -5.8160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -5.9594 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -5.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -5.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -4.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 -6.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 -4.2801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -6.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 -7.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5739 -7.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5739 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2395 -6.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -8.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 -9.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2395 -4.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5739 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -1.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3929 -1.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1199 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1199 -2.5291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > 40550 > 14803 > 34803 > 234_TOXCST_v2c > C16H14F5N5O5S > 483.3679 > defined organic > parent > tested chemical > Penoxsulam > 219714-96-2 > single chemical compound > 2-(2,2-difluoroethyl)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide > FC(F)(F)C1=C(S(=O)(NC3=NN2C(OC)=NC=C(OC)C2=N3)=O)C(CC(F)F)=CC=C1 > FC(F)(F)C1=C(S(=O)(NC3=NN2C(OC)=NC=C(OC)C2=N3)=O)C(CC(F)F)=CC=C1 > InChI=1/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)/f/h25H > SYJGKVOENHZYMQ-LNNLXFCOCW > Phase I testing in progress $$$$ 29 28 0 0 0 0 0 0 0 0 1 V2000 2.2765 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1751 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3594 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.9891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -0.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -2.6445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -3.3113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 -2.6445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -3.3113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -0.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -2.6445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 -3.3113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 -0.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1751 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3594 -0.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4976 -1.3222 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3594 -3.3113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4976 -2.6445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > 40753 > 11864 > 31864 > 235_TOXCST_v2c > C8HF17O3S > 500.1296 > defined organic > parent > tested chemical > Perfluorooctane sulfonic acid > 1763-23-1 > single chemical compound > 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid > O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O > O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O > InChI=1/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/f/h26H > YFSUTJLHUFNCNZ-HXTKINSTCJ > Phase I testing in progress $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 1.1288 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -3.3037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -2.6512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 -2.6512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -3.3037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -0.6524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -2.6512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -3.3037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -0.6524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -0.6524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3563 -1.3049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -3.3037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3563 -2.6512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 M END > 40754 > 11865 > 31865 > 236_TOXCST_v2c > C8HF15O2 > 414.0684 > defined organic > parent > tested chemical > Perfluorooctanoic acid > 335-67-1 > single chemical compound > pentadecafluorooctanoic acid > O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F > O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F > InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/f/h24H > SNGREZUHAYWORS-LQFNOIFHCP > Phase I testing in progress $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 6.6454 -5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -5.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -4.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -4.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -3.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9827 -3.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9827 -0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9819 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6712 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4360 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -2.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7880 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1253 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7871 -4.8806 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.7871 -2.5782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 40554 > 2292 > 22292 > 237_TOXCST_v2c > C21H20Cl2O3 > 391.2877 > defined organic > parent > tested chemical > Permethrin > 52645-53-1 > single chemical compound > mixture of R,S and Z,E isomers, structure shown without stereochem > [3-(phenyloxy)phenyl]methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate > C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl > C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl > InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 > RLLPVAHGXHCWKJ-UHFFFAOYAS > Phase I testing in progress $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1518 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 40450 > 1976 > 21976 > 238_TOXCST_v2c > C8H10O2 > 138.1638 > defined organic > parent > tested chemical > Phenoxyethanol > 122-99-6 > single chemical compound > 2-phenoxyethanol > C1=CC=CC=C1OCCO > C1=CC=CC=C1OCCO > InChI=1/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 > QCDWFXQBSFUVSP-UHFFFAOYAU > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 3.5025 -2.4172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -0.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -5.7306 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 -3.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -4.3905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -5.7306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -1.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -7.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -5.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -7.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 -4.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -3.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 40555 > 4259 > 24259 > 239_TOXCST_v2c > C12H15ClNO4PS2 > 367.8086 > defined organic > parent > tested chemical > Phosalone > 2310-17-0 > single chemical compound > S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate > CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O > CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O > InChI=1/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 > IOUNQDKNJZEDEP-UHFFFAOYAA > Phase I testing in progress $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.4803 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -1.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -3.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -5.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -3.9899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -4.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -1.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 M END > 40559 > 1160 > 21160 > 240_TOXCST_v2c > C6H3Cl3N2O2 > 241.4592 > defined organic > parent > tested chemical > Picloram > 1918-02-1 > single chemical compound > 4-amino-3,5,6-trichloropyridine-2-carboxylic acid > ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N > ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N > InChI=1/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/f/h12H,10H2 > NQQVFXUMIDALNH-FSHPWJEWCF > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 16.1183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1183 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9718 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9718 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1183 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1183 -5.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9718 -5.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8254 -5.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8254 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6619 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5155 -3.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -3.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9127 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 -3.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2456 -7.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5631 -7.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1107 -6.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40560 > 1166 > 21166 > 241_TOXCST_v2c > C19H30O5 > 338.4385 > defined organic > parent > tested chemical > Piperonyl butoxide > 51-03-6 > single chemical compound > 5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole > CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2 > CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2 > InChI=1/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 > FIPWRIJSWJWJAI-UHFFFAOYAD > Phase I testing in progress $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.7554 -3.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0575 -3.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -3.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -1.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0575 -5.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2086 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -5.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 40561 > 12569 > 32569 > 242_TOXCST_v2c > C11H18N4O2 > 238.2862 > defined organic > parent > tested chemical > Pirimicarb > 23103-98-2 > single chemical compound > 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate > O=C(N(C)C)OC(N=C(N(C)C)N=C1C)=C1C > O=C(N(C)C)OC(N=C(N(C)C)N=C1C)=C1C > InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 > YFGYUFNIOHWBOB-UHFFFAOYAL > Phase I testing in progress $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 3.4439 -2.0074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 -2.6520 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -3.9871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -2.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -2.0074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2339 -3.8214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -4.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 -1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0479 -3.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8951 -1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 M END > 40562 > 4266 > 24266 > 243_TOXCST_v2c > C11H20N3O3PS > 305.3336 > defined organic > parent > tested chemical > Pirimiphos-methyl > 29232-93-7 > single chemical compound > O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate > CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 > CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 > InChI=1/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 > QHOQHJPRIBSPCY-UHFFFAOYAW > Phase I testing in progress $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 4.1161 -6.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -7.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -6.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 -4.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 -5.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -8.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -8.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -6.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -4.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3494 -4.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -3.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 -3.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 -4.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -5.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -2.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 -3.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7001 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 -0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 1 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 13 6 1 1 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > 40564 > 12572 > 32572 > 244_TOXCST_v2c > C19H24O3 > 300.3921 > defined organic > parent > representative isomer in mixture > Prallethrin > 23031-36-9 > mixture or formulation > mixture of 8 isomers, primarily 1R,trans,S and 1R,cis,S in approx 4:1, structure shown 1R,trans,S, stereochem, tautomers > (1R)-2-methyl-4-oxo-3-prop-2-yn-1-ylcyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > O=[C@](O[C@H](C2)C(C)=C(CC#C)C2=O)[C@@H]1C(C)(C)[C@H]1/C=C(C)/C > O=[C@](O[C@H](C2)C(C)=C(CC#C)C2=O)[C@@H]1C(C)(C)[C@H]1/C=C(C)/C > InChI=1/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3/t14-,16+,17+/m0/s1 > SMKRKQBMYOFFMU-USXIJHARBA > Phase I testing in progress $$$$ 31 32 0 0 0 0 0 0 0 0 1 V2000 3.4677 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -3.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -4.0032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -5.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -4.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -6.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -6.6805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 -6.6805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -4.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -4.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 -4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 -2.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -0.6629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4414 -2.6773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4414 -6.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5888 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7490 -6.6805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5888 -4.6661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 40565 > 12463 > 32463 > 245_TOXCST_v2c > C15H12F4N4O7S > 468.337 > defined organic > parent > tested chemical > Primisulfuron-methyl > 86209-51-0 > single chemical compound > methyl 2-[({[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoyl}amino)sulfonyl]benzoate > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC(F)F)=CC(OC(F)F)=N2)=O)=O)C=CC=C1 > O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC(F)F)=CC(OC(F)F)=N2)=O)=O)C=CC=C1 > InChI=1/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)/f/h22-23H > ZTYVMAQSHCZXLF-PDJAEHLQCM > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 8.0969 -1.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -6.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -7.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -5.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3519 -3.7448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -6.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -8.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -2.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3519 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1211 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -4.0181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -8.0159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -5.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.9653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -4.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40566 > 4270 > 24270 > 246_TOXCST_v2c > C15H16Cl3N3O2 > 376.6654 > defined organic > parent > tested chemical > Prochloraz > 67747-09-5 > single chemical compound > N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide > O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)CCC)n2ccnc2 > O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)CCC)n2ccnc2 > InChI=1/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 > TVLSRXXIMLFWEO-UHFFFAOYAV > Phase I testing in progress $$$$ 24 24 0 0 0 0 0 0 0 0 2 V2000 4.6171 -4.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -5.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -3.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -6.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -4.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -5.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -2.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 -6.6463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -0.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -7.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -7.9775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -7.9775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -9.3086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 -3.9934 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9256 -4.6450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7713 -2.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -3.9934 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1543 -2.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 4 19 1 20 -1 22 1 23 -1 M END > 40300 > 14210 > 34210 > 247_TOXCST_v2c > C13H17F3N4O4 > 350.2937 > defined organic > parent > tested chemical > Prodiamine > 29091-21-2 > single chemical compound > 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine > NC1=C(C(F)(F)F)C=C([N+]([O-])=O)C(N(CCC)CCC)=C1[N+]([O-])=O > NC1=C(C(F)(F)F)C=C([N+]([O-])=O)C(N(CCC)CCC)=C1[N+]([O-])=O > InChI=1/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3 > RSVPPPHXAASNOL-UHFFFAOYAG > Phase I testing in progress $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 1.1537 -3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -3.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -2.0008 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -2.6543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -3.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9855 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -3.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -4.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0677 -4.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0677 -5.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -5.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40567 > 12464 > 32464 > 248_TOXCST_v2c > C11H15BrClO3PS > 373.6308 > defined organic > parent > tested chemical > Profenofos > 41198-08-7 > single chemical compound > O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate > O=P(SCCC)(OCC)OC(C=C1)=C(Cl)C=C1Br > O=P(SCCC)(OCC)OC(C=C1)=C(Cl)C=C1Br > InChI=1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 > QYMMJNLHFKGANY-UHFFFAOYAJ > Phase I testing in progress $$$$ 31 30 0 0 0 0 0 0 0 0 2 V2000 9.7095 -3.5976 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 4.5978 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -1.9863 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7646 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -1.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -5.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 -9.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 -11.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -9.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -11.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -9.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -11.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1953 -9.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 -9.8900 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1953 -7.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -9.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -13.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -11.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 -11.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -13.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 -13.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M CHG 3 1 2 9 -1 24 -1 M END > 40402 > 14496 > 34496 > 249_TOXCST_v2c > C20H22CaO10 > 462.4607 > defined organic > salt bis Ca > tested chemical > Prohexadione-calcium > 127277-53-6 > single chemical compound > calcium bis(3,5-dioxo-4-propionylcyclohexanecarboxylate) > [O-]C(C(CC1=O)CC(C1C(CC)=O)=O)=O.[O-]C(C(CC2=O)CC(C2C(CC)=O)=O)=O.[Ca+2] > OC(C(CC1=O)CC(C1C(CC)=O)=O)=O > InChI=1/2C10H12O5.Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h2*5,9H,2-4H2,1H3,(H,14,15);/q;;+2/p-2/f2C10H11O5.Ca/q2*-1;m > SAZAPFZGSHYFGB-VHIZSZSJCB > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.6522 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -4.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -5.7614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -3.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -3.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 40568 > 2341 > 22341 > 250_TOXCST_v2c > C10H19N5O > 225.2908 > defined organic > parent > tested chemical > Prometon > 1610-18-0 > single chemical compound > N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine > C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C > C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C > InChI=1/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H > ISEUFVQQFVOBCY-WYCIUFAECT > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.1612 -2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0635 -2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -4.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -3.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0635 -3.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -0.6543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 -4.6538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -4.6262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -2.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -3.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -4.6538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -2.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -3.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40569 > 4272 > 24272 > 251_TOXCST_v2c > C10H19N5S > 241.3564 > defined organic > parent > tested chemical > Prometryn > 7287-19-6 > single chemical compound > N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine > CSc1nc(NC(C)C)nc(NC(C)C)n1 > CSc1nc(NC(C)C)nc(NC(C)C)n1 > InChI=1/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H > AAEVYOVXGOFMJO-WYCIUFAECN > Phase I testing in progress $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 6.9354 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9354 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0778 -1.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -1.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -1.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -3.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2318 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3858 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5398 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 -3.8197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 40571 > 14849 > 34849 > 252_TOXCST_v2c > C9H21ClN2O2 > 224.7282 > defined organic > complex HCl > tested chemical > Propamocarb hydrochloride > 25606-41-1 > single chemical compound > parent [24579-73-5] > propyl [3-(dimethylamino)propyl]carbamate hydrochloride > O=C(NCCCN(C)C)OCCC.Cl > O=C(NCCCN(C)C)OCCC > InChI=1/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H/f/h10H; > MKIMSXGUTQTKJU-MJDAXUNECX > Phase I testing in progress $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.3011 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -2.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -0.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -3.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 40572 > 2111 > 22111 > 253_TOXCST_v2c > C9H9Cl2NO > 218.0799 > defined organic > parent > tested chemical > Propanil > 709-98-8 > single chemical compound > N-(3,4-dichlorophenyl)propanamide > C1=C(Cl)C(Cl)=CC=C1NC(=O)CC > C1=C(Cl)C(Cl)=CC=C1NC(=O)CC > InChI=1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)/f/h12H > LFULEKSKNZEWOE-XWKXFZRBCA > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 5.7677 -3.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -2.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2220 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3735 -5.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -4.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -4.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -3.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2220 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2220 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 17 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40574 > 4276 > 24276 > 254_TOXCST_v2c > C19H26O4S > 350.4723 > defined organic > parent > tested chemical > Propargite > 2312-35-8 > single chemical compound > 2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite > CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C > CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C > InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3 > ZYHMJXZULPZUED-UHFFFAOYAG > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.9946 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -1.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -3.4546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -2.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -4.6114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 -4.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -2.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -4.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 40297 > 1196 > 21196 > 255_TOXCST_v2c > C9H16ClN5 > 229.7098 > defined organic > parent > tested chemical > Propazine > 139-40-2 > single chemical compound > 6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine > ClC1=NC(=NC(=N1)NC(C)C)NC(C)C > ClC1=NC(=NC(=N1)NC(C)C)NC(C)C > InChI=1/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)/f/h11-12H > WJNRPILHGGKWCK-WYCIUFAECA > Phase I testing in progress $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 1.1539 -3.3245 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -1.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -3.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -3.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -1.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -5.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0691 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -6.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -1.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 7 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > 40575 > 12470 > 32470 > 256_TOXCST_v2c > C10H20NO4PS > 281.3089 > defined organic > parent > tested chemical > Propetamphos > 31218-83-4 > single chemical compound > stereochem > isopropyl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate > S=P(NCC)(OC)O/C(C)=C([H])/C(OC(C)C)=O > S=P(NCC)(OC)O/C(C)=C([H])/C(OC(C)C)=O > InChI=1/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+/f/h11H > BZNDWPRGXNILMS-WFNGWFDYDT > Phase I testing in progress $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 5.4149 -4.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -5.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -3.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -5.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3947 -5.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -6.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -2.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -5.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0546 -6.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0546 -4.4024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -1.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3947 -7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -3.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0817 -9.0399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 M END > 40576 > 4280 > 24280 > 257_TOXCST_v2c > C15H17Cl2N3O2 > 342.2204 > defined organic > parent > tested chemical > Propiconazole > 60207-90-1 > single chemical compound > mixture of stereoisomers > 1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole > Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3 > Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3 > InChI=1/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 > STJLVHWMYQXCPB-UHFFFAOYAJ > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.3224 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -2.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -4.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -6.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 40577 > 1948 > 21948 > 258_TOXCST_v2c > C11H15NO3 > 209.2417 > defined organic > parent > tested chemical > Propoxur > 114-26-1 > single chemical compound > 2-[(1-methylethyl)oxy]phenyl methylcarbamate > CC(C)OC1=CC=CC=C1OC(=O)NC > CC(C)OC1=CC=CC=C1OC(=O)NC > InChI=1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H > ISRUGXGCCGIOQO-XWKXFZRBCZ > Phase I testing in progress $$$$ 28 28 0 0 0 0 0 0 0 0 2 V2000 6.9020 -6.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0516 -4.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 -4.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0186 -5.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 -6.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -6.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -8.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -6.1888 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.8921 -3.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3300 -5.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3975 -8.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -6.8560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -7.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -5.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -8.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -6.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -8.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -10.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -11.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6505 -1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -2.9794 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 8 -1 28 1 M END > 40578 > 14864 > 34864 > 259_TOXCST_v2c > C15H17N4NaO7S > 420.3728 > defined organic > salt Na > tested chemical > Propoxycarbazone-sodium > 181274-15-7 > single chemical compound > sodium {[2-(methoxycarbonyl)phenyl]sulfonyl}[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]azanide > O=C([N-]S(=O)(C2=C(C(OC)=O)C=CC=C2)=O)N1N=C(OCCC)N(C)C1=O.[Na+] > O=C(NS(=O)(C2=C(C(OC)=O)C=CC=C2)=O)N1N=C(OCCC)N(C)C1=O > InChI=1/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1/fC15H17N4O7S.Na/q-1;m > JRQGDDUXDKCWRF-ZJKAVOGNCL > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 8.0620 -4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -3.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -5.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5757 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2434 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 -5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 14 15 3 0 0 0 0 M END > 40320 > 420 > 20420 > 260_TOXCST_v2c > C12H11Cl2NO > 256.1278 > defined organic > parent > tested chemical > Propyzamide > 23950-58-5 > single chemical compound > 3,5-dichloro-N-(1,1-dimethylprop-2-yn-1-yl)benzamide > CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C > CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C > InChI=1/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)/f/h15H > PHNUZKMIPFFYSO-YAQRNVERCQ > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 2.9781 -4.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -5.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -7.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -6.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -5.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -4.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -3.6388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -2.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -3.6912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 -4.8657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -3.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -2.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7943 -2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4235 -3.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7314 -4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 -1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8572 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -0.5977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7932 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > 40579 > 14868 > 34868 > 261_TOXCST_v2c > C15H16F3N5O4S > 419.3788 > defined organic > parent > tested chemical > Prosulfuron > 94125-34-5 > single chemical compound > N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide > O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O > O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O > InChI=1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H > LTUNNEGNEKBSEH-NPQUBYNZCB > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 2.9781 -4.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -5.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -7.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -6.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -5.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -4.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -3.6388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -2.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -3.6912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 -4.8657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -3.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -2.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7943 -2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4235 -3.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7314 -4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 -1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8572 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -0.5977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7932 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > 40768 > 14868 > 34868 > 262_TOXCST_v2c > C15H16F3N5O4S > 419.3788 > defined organic > parent > tested chemical > Prosulfuron > 94125-34-5 > single chemical compound > N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide > O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O > O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O > InChI=1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H > LTUNNEGNEKBSEH-NPQUBYNZCB > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 2.9781 -4.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -5.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -7.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -6.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -5.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -4.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -3.6388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -2.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -3.6912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 -4.8657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -3.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -2.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7943 -2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4235 -3.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7314 -4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 -1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8572 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -0.5977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7932 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > 40769 > 14868 > 34868 > 263_TOXCST_v2c > C15H16F3N5O4S > 419.3788 > defined organic > parent > tested chemical > Prosulfuron > 94125-34-5 > single chemical compound > N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide > O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O > O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O > InChI=1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H > LTUNNEGNEKBSEH-NPQUBYNZCB > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.6204 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -0.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -2.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -3.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -4.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -5.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -6.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 -5.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 -4.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 -3.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 40295 > 12637 > 32637 > 264_TOXCST_v2c > C10H11N5O > 217.2272 > defined organic > parent > tested chemical > Pymetrozine > 123312-89-0 > single chemical compound > stereochem > 6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one > O=C1NN=C(CN1/N=C/C2=CC=CN=C2)C > O=C1NN=C(CN1/N=C/C2=CC=CN=C2)C > InChI=1/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+/f/h14H > QHMTXANCGGJZRX-DDDHARAIDH > Phase I testing in progress $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 11.6434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6597 -1.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6434 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3210 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6434 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6597 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3414 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 -4.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 -5.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -3.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 -3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -6.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -7.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -8.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -7.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 -5.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.3906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3414 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 40580 > 12638 > 32638 > 265_TOXCST_v2c > C19H18ClN3O4 > 387.8169 > defined organic > parent > tested chemical > Pyraclostrobin > 175013-18-0 > single chemical compound > methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate > ClC3=CC=C(C=C3)N(C=C2)N=C2OCC1=C(C=CC=C1)N(C(OC)=O)OC > ClC3=CC=C(C=C3)N(C=C2)N=C2OCC1=C(C=CC=C1)N(C(OC)=O)OC > InChI=1/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 > HZRSNVGNWUDEFX-UHFFFAOYAU > Phase I testing in progress $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 10.9876 -4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9876 -2.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1441 -4.8287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8310 -4.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6888 -4.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5323 -4.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5323 -6.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3757 -4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3757 -6.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -4.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -6.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6888 -6.8239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -4.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -3.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -2.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -1.9517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 -1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2987 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -3.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -6.8239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3441 -4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4573 -5.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40581 > 14871 > 34871 > 266_TOXCST_v2c > C15H13Cl2F3N2O4 > 413.1759 > defined organic > parent > tested chemical > Pyraflufen-ethyl > 129630-19-9 > single chemical compound > ethyl {2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate > O=C(COC1=C(Cl)C=C(F)C(C2=NN(C)C(OC(F)F)=C2Cl)=C1)OCC > O=C(COC1=C(Cl)C=C(F)C(C2=NN(C)C(OC(F)F)=C2Cl)=C1)OCC > InChI=1/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 > APTZNLHMIGJTEW-UHFFFAOYAJ > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 3.3396 -3.6331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -2.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 -3.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 -2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -0.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 -0.1817 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -2.4873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6495 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 -0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 -2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6337 -0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6337 -2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3184 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 -2.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9733 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 40583 > 12573 > 32573 > 267_TOXCST_v2c > C19H25ClN2OS > 364.9326 > defined organic > parent > tested chemical > Pyridaben > 96489-71-3 > single chemical compound > 2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one > O=C1N(C(C)(C)C)N=CC(SCC2=CC=C(C(C)(C)C)C=C2)=C1Cl > O=C1N(C(C)(C)C)N=CC(SCC2=CC=C(C(C)(C)C)C=C2)=C1Cl > InChI=1/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 > DWFZBUWUXWZWKD-UHFFFAOYAC > Phase I testing in progress $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.7642 -3.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -2.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -3.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40584 > 14877 > 34877 > 268_TOXCST_v2c > C12H13N3 > 199.2517 > defined organic > parent > tested chemical > Pyrimethanil > 53112-28-0 > single chemical compound > 4,6-dimethyl-N-phenylpyrimidin-2-amine > CC1=NC(NC2=CC=CC=C2)=NC(C)=C1 > CC1=NC(NC2=CC=CC=C2)=NC(C)=C1 > InChI=1/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)/f/h15H > ZLIBICFPKPWGIZ-YAQRNVERCS > Phase I testing in progress $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 10.3733 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5259 -4.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3733 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2207 -4.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6635 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2207 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8310 -4.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6635 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9686 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8310 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -1.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9686 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 -2.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -2.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 M END > 40585 > 12640 > 32640 > 269_TOXCST_v2c > C20H19NO3 > 321.3698 > defined organic > parent > tested chemical > Pyriproxyfen > 95737-68-1 > single chemical compound > 2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine > CC(OC3=NC=CC=C3)COC2=CC=C(C=C2)OC1=CC=CC=C1 > CC(OC3=NC=CC=C3)COC2=CC=C(C=C2)OC1=CC=CC=C1 > InChI=1/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 > NHDHVHZZCFYRSB-UHFFFAOYAG > Phase I testing in progress $$$$ 22 22 0 0 0 0 0 0 0 0 2 V2000 2.2868 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -1.9971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -3.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -3.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1486 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -3.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 -3.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2094 -1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -5.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3476 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 -6.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -0.0621 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 9 -1 22 1 M END > 40586 > 12673 > 32673 > 270_TOXCST_v2c > C13H10ClN2NaO4S > 348.7373 > defined organic > salt Na > tested chemical > Pyrithiobac-sodium > 123343-16-8 > single chemical compound > parent [123342-93-8] > sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoate > ClC1=CC=CC(SC2=NC(OC)=CC(OC)=N2)=C1C([O-])=O.[Na+] > ClC1=CC=CC(SC2=NC(OC)=CC(OC)=N2)=C1C(O)=O > InChI=1/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1/fC13H10ClN2O4S.Na/q-1;m > CNILNQMBAHKMFS-YVZKYBKFCN > Phase I testing in progress $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.7219 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -4.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -4.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -4.0260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8938 -1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -3.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 40587 > 12641 > 32641 > 271_TOXCST_v2c > C10H5Cl2NO2 > 242.0582 > defined organic > parent > tested chemical > Quinclorac > 84087-01-4 > single chemical compound > 3,7-dichloroquinoline-8-carboxylic acid > ClC2=C(C(O)=O)C1=NC=C(Cl)C=C1C=C2 > ClC2=C(C(O)=O)C1=NC=C(Cl)C=C1C=C2 > InChI=1/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/f/h14H > FFSSWMQPCJRCRV-YHMJCDSICB > Phase I testing in progress $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 4.6084 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -4.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -2.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -4.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -6.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -6.6545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -4.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.6544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2168 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40588 > 14881 > 34881 > 272_TOXCST_v2c > C15H8Cl2FNO > 308.1345 > defined organic > parent > tested chemical > Quinoxyfen > 124495-18-7 > single chemical compound > 5,7-dichloro-4-(4-fluorophenoxy)quinoline > ClC2=C1C(OC3=CC=C(F)C=C3)=CC=NC1=CC(Cl)=C2 > ClC2=C1C(OC3=CC=C(F)C=C3)=CC=NC1=CC(Cl)=C2 > InChI=1/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H > WRPIRSINYZBGPK-UHFFFAOYAE > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 2 V2000 1.9924 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -2.3035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1547 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > 40551 > 1105 > 21105 > 273_TOXCST_v2c > C6Cl5NO2 > 295.3347 > defined organic > parent > tested chemical > Quintozene > 82-68-8 > single chemical compound > 1,2,3,4,5-pentachloro-6-nitrobenzene > ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-] > ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-] > InChI=1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 > LKPLKUMXSAEKID-UHFFFAOYAW > Phase I testing in progress $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 4.6209 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -2.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6832 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6832 -2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5361 -2.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5522 -0.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3728 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8626 -0.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6821 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2095 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3728 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8303 -2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0259 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1569 -0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 25 26 1 0 0 0 0 M END > 40589 > 3889 > 23889 > 274_TOXCST_v2c > C19H17ClN2O4 > 372.8023 > defined organic > parent > tested chemical > Quizalofop-ethyl > 76578-14-8 > single chemical compound > ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate > CCOC(=O)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2 > CCOC(=O)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2 > InChI=1/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3 > OSUHJPCHFDQAIT-UHFFFAOYAW > Phase I testing in progress $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 15.7133 -1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5662 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5662 -3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4034 -1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2564 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5964 -3.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6178 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9207 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7737 -1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6266 -1.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4638 -1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -3.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -3.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 -2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 -3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -5.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -5.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 40590 > 2253 > 22253 > 275_TOXCST_v2c > C22H26O3 > 338.44 > defined organic > parent > tested chemical > Resmethrin > 10453-86-8 > single chemical compound > mixture of (1R,S), (3R,S) isomers, structure shown without stereochem > (5-benzyl-3-furyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2 > CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2 > InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 > VEMKTZHHVJILDY-UHFFFAOYAU > Phase I testing in progress $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 2.3003 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -4.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -4.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -4.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -6.6595 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 -4.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -2.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2014 -4.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2014 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3630 -4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3630 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -2.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -2.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -7.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -7.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -2.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2014 -0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5017 -4.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3630 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5017 -6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 40591 > 12642 > 32642 > 276_TOXCST_v2c > C14H17N5O7S2 > 431.4441 > defined organic > parent > tested chemical > Rimsulfuron > 122931-48-0 > single chemical compound > N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-3-(ethylsulfonyl)pyridine-2-sulfonamide > O=S(C1=NC=CC=C1S(CC)(=O)=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O > O=S(C1=NC=CC=C1S(CC)(=O)=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O > InChI=1/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/f/h18-19H > MEFOUWRMVYJCQC-VEWCPZSHCR > Phase I testing in progress $$$$ 31 35 0 0 1 0 0 0 0 0 1 V2000 8.0602 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2117 -3.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -3.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3355 -3.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5060 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8237 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -7.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -4.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2117 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -8.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -7.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5018 -1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -3.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -7.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8109 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -9.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -8.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7940 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -10.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -7.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -3.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 6 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 8 31 1 6 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 6 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 17 23 2 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 M END > 40592 > 1248 > 21248 > 277_TOXCST_v2c > C23H22O6 > 394.4172 > defined organic > parent > tested chemical > Rotenone > 83-79-4 > single chemical compound > stereochem > (2R,6aS,12aS)-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one > O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1 > O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1 > InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 > JUVIOZPCNVVQFO-HBGVWJBIBF > Phase I testing in progress $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 8.0947 -2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0947 -0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2204 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 -0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2204 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3714 -2.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 -4.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4971 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2204 -4.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6480 -2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3334 -4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6354 -3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3334 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > 40593 > 4304 > 24304 > 278_TOXCST_v2c > C17H29NO3S > 327.4821 > defined organic > parent > tested chemical > Sethoxydim > 74051-80-2 > single chemical compound > 2-[1-(ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one > CCC\C(=N\OCC)\C\1=C(/O)CC(CC(C)SCC)CC/1=O > CCC\C(=N\OCC)\C\1=C(/O)CC(CC(C)SCC)CC/1=O > InChI=1/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3 > CSPPKDPQLUUTND-UHFFFAOYAN > Phase I testing in progress $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9952 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -1.1572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -3.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -2.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -4.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -4.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -2.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 40298 > 1268 > 21268 > 279_TOXCST_v2c > C7H12ClN5 > 201.6567 > defined organic > parent > tested chemical > Simazine > 122-34-9 > single chemical compound > 6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine > ClC1=NC(=NC(=N1)NCC)NCC > ClC1=NC(=NC(=N1)NCC)NCC > InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H > ODCWYMIRDDJXKW-XMBMESGPCW > Phase I testing in progress $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 7.6595 -2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 -3.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -4.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -3.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 -2.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -2.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 -0.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -0.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -2.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -2.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -3.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -4.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -4.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -6.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6941 -1.1563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -5.5990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -5.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -7.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -6.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -7.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 40596 > 14928 > 34928 > 280_TOXCST_v2c > C21H24Cl2O4 > 411.3189 > defined organic > parent > tested chemical > Spirodiclofen > 148477-71-8 > single chemical compound > 3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate > O=C2OC1(C(OC(C(CC)(C)C)=O)=C2C3=CC(Cl)=CC(Cl)=C3)CCCCC1 > O=C2OC1(C(OC(C(CC)(C)C)=O)=C2C3=CC(Cl)=CC(Cl)=C3)CCCCC1 > InChI=1/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(13-10-14(22)12-15(23)11-13)18(24)27-21(17)8-6-5-7-9-21/h10-12H,4-9H2,1-3H3 > OYNVHVAEOLJJPV-UHFFFAOYAS > Phase I testing in progress $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 9.5118 -0.8143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 -0.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1988 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1988 -2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 -2.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -2.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 -2.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -3.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5739 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8012 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9161 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0696 -3.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 40301 > 14212 > 34212 > 281_TOXCST_v2c > C18H35NO2 > 297.476 > defined organic > parent > tested chemical > Spiroxamine > 118134-30-8 > single chemical compound > N-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine > CC(C)(C)C(CC2)CCC12OC(CO1)CN(CCC)CC > CC(C)(C)C(CC2)CCC12OC(CO1)CN(CCC)CC > InChI=1/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 > PUYXTUJWRLOUCW-UHFFFAOYAL > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 1.8280 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -1.9725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -3.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -2.6645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -2.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 -0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 -0.0310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -2.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1174 -2.1688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9952 -3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3239 -4.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8506 -5.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -6.5992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1828 -5.6698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3274 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -4.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 40598 > 12645 > 32645 > 282_TOXCST_v2c > C11H10Cl2F2N4O3S > 387.1899 > defined organic > parent > tested chemical > Sulfentrazone > 122836-35-5 > single chemical compound > N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide > O=S(NC1=C(Cl)C=C(Cl)C(N2N=C(C)N(C(F)F)C2=O)=C1)(C)=O > O=S(NC1=C(Cl)C=C(Cl)C(N2N=C(C)N(C(F)F)C2=O)=C1)(C)=O > InChI=1/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 > OORLZFUTLGXMEF-UHFFFAOYAF > Phase I testing in progress $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.3411 -1.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -3.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -3.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -2.3115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -2.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -4.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -4.6175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 M END > 40622 > 6523 > 26523 > 283_TOXCST_v2c > C3Cl3N3O3 > 232.4094 > defined organic > parent > tested chemical > Symclosene > 87-90-1 > single chemical compound > 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione > O=C(N(Cl)C(N1Cl)=O)N(Cl)C1=O > O=C(N(Cl)C(N1Cl)=O)N(Cl)C1=O > InChI=1/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11 > YRIZYWQGELRKNT-UHFFFAOYAR > Phase I testing in progress $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 7.6737 -2.3057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3402 -1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0067 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 -3.4586 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -4.5394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -4.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 3 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 40306 > 12647 > 32647 > 284_TOXCST_v2c > C9H6N2S3 > 238.3523 > defined organic > parent > tested chemical > TCMTB > 21564-17-0 > single chemical compound > (1,3-benzothiazol-2-ylthio)methyl thiocyanate > N#CSCSC2=NC1=CC=CC=C1S2 > N#CSCSC2=NC1=CC=CC=C1S2 > InChI=1/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 > TUBQDCKAWGHZPF-UHFFFAOYAC > Phase I testing in progress $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 4.5538 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -2.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 -4.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 -5.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -4.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 -6.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -5.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 -7.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -4.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -3.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -7.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1328 -2.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2901 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2901 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5796 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 40600 > 14948 > 34948 > 285_TOXCST_v2c > C22H28N2O2 > 352.4699 > defined organic > parent > tested chemical > Tebufenozide > 112410-23-8 > single chemical compound > N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide > O=C(N(C(C)(C)C)NC(C2=CC=C(CC)C=C2)=O)C1=CC(C)=CC(C)=C1 > O=C(N(C(C)(C)C)NC(C2=CC=C(CC)C=C2)=O)C1=CC(C)=CC(C)=C1 > InChI=1/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)/f/h23H > QYPNKSZPJQQLRK-MPIMZMORCV > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 11.3124 -3.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 -4.4345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3554 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -3.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 -2.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 -5.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -3.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 -1.6742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -3.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -2.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -3.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -2.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1880 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4187 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7015 -5.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 40303 > 14223 > 34223 > 286_TOXCST_v2c > C18H24ClN3O > 333.8557 > defined organic > parent > tested chemical > Tebufenpyrad > 119168-77-3 > single chemical compound > N-(4-tert-butylbenzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide > O=C(NCC2=CC=C(C(C)(C)C)C=C2)C1=C(Cl)C(CC)=NN1C > O=C(NCC2=CC=C(C(C)(C)C)C=C2)C1=C(Cl)C(CC)=NN1C > InChI=1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)/f/h20H > ZZYSLNWGKKDOML-UYBDAZJACP > Phase I testing in progress $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 6.9054 -3.1576 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0649 -2.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -3.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5680 -4.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2531 -1.9878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -3.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -3.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -1.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -5.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2037 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5680 -6.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -5.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3529 -2.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 40558 > 12482 > 32482 > 287_TOXCST_v2c > C13H23N2O3PS > 318.3721 > defined organic > parent > tested chemical > Tebupirimfos > 96182-53-5 > single chemical compound > O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate > S=P(OCC)(OC1=CN=C(C(C)(C)C)N=C1)OC(C)C > S=P(OCC)(OC1=CN=C(C(C)(C)C)N=C1)OC(C)C > InChI=1/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3 > AWYOMXWDGWUJHS-UHFFFAOYAX > Phase I testing in progress $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.6985 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -0.9594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 -1.3202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 -2.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1999 -1.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -3.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6669 -4.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > 40601 > 4316 > 24316 > 288_TOXCST_v2c > C9H16N4OS > 228.3145 > defined organic > parent > tested chemical > Tebuthiuron > 34014-18-1 > single chemical compound > N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea > O=C(NC)N(C)c1nnc(s1)C(C)(C)C > O=C(NC)N(C)c1nnc(s1)C(C)(C)C > InChI=1/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)/f/h10H > HBPDKDSFLXWOAE-KZFATGLACB > Phase I testing in progress $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 4.7931 -3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -2.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -5.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0933 -3.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -5.9882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -7.1319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 -4.8317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 -3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7065 -3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7065 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -5.3200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.8502 -3.9964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 -1.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.8502 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 M END > 40602 > 12577 > 32577 > 289_TOXCST_v2c > C17H14ClF7O2 > 418.7337 > defined organic > parent > tested chemical > Tefluthrin > 79538-32-2 > single chemical compound > mixture of R,S isomers, structure shown without stereochem > 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate > O=C(OCC2=C(F)C(F)=C(C)C(F)=C2F)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F > O=C(OCC2=C(F)C(F)=C(C)C(F)=C2F)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F > InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4- > ZFHGXWPMULPQSE-WTKPLQERBP > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 4.5938 -1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 -3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -4.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -0.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0806 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -2.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2895 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4220 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 -2.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7253 -0.0382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -4.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -4.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -5.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -6.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40315 > 14252 > 34252 > 290_TOXCST_v2c > C17H24ClNO4 > 341.8298 > defined organic > parent > tested chemical > Tepraloxydim > 149979-41-9 > single chemical compound > stereochem > 2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one > O=C1C(/C(CC)=N/OC/C=C/Cl)=C(O)CC(C2CCOCC2)C1 > O=C1C(/C(CC)=N/OC/C=C/Cl)=C(O)CC(C2CCOCC2)C1 > InChI=1/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+ > IOYNQIMAUDJVEI-BMVIKAAMBC > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.4558 -2.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -2.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -0.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -3.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 -1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 -3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 -3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > 40603 > 4317 > 24317 > 291_TOXCST_v2c > C9H13ClN2O2 > 216.6647 > defined organic > parent > tested chemical > Terbacil > 5902-51-2 > single chemical compound > 3-tert-butyl-5-chloro-6-methylpyrimidine-2,4(1H,3H)-dione > O=C1NC(/C)=C(/Cl)C(=O)N1C(C)(C)C > O=C1NC(/C)=C(/Cl)C(=O)N1C(C)(C)C > InChI=1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/f/h11H > NBQCNZYJJMBDKY-WXRBYKJCCV > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 2.6732 -5.7553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -6.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -5.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -5.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9947 -4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -5.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -3.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 -5.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 -3.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6479 -4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9947 -6.9024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9745 -4.5883 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 -3.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -1.6458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -2.9724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 M END > 40604 > 14956 > 34956 > 292_TOXCST_v2c > C13H11Cl2F4N3O > 372.1456 > defined organic > parent > tested chemical > Tetraconazole > 112281-77-3 > single chemical compound > 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole > ClC2=C(C=CC(Cl)=C2)C(COC(F)(F)C(F)F)CN1N=CN=C1 > ClC2=C(C=CC(Cl)=C2)C(COC(F)(F)C(F)F)CN1N=CN=C1 > InChI=1/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 > LQDARGUHUSPFNL-UHFFFAOYAZ > Phase I testing in progress $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 8.1502 -2.3537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 -2.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2269 -3.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5509 -1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3161 -2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8905 -1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 -3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -3.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -2.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2269 -4.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7997 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -4.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -4.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8169 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6307 -2.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -5.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5196 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1064 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 1 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 6 0 0 0 7 20 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 40605 > 12649 > 32649 > 293_TOXCST_v2c > C19H25NO4 > 331.4061 > defined organic > parent > representative isomer in mixture > Tetramethrin > 7696-12-0 > mixture or formulation > mixture of four stereoisomers: [1R,trans], [1R,cis], [1S,trans], and [1S,cis], structure shown IR,trans, stereochem > (1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > O=C(C2=C1CCCC2)N(CO[C@@]([C@H]3C([C@@H]3\C=C(C)/C)(C)C)=O)C1=O > O=C(C2=C1CCCC2)N(CO[C@@]([C@H]3C([C@@H]3\C=C(C)/C)(C)C)=O)C1=O > InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1 > CXBMCYHAMVGWJQ-CABCVRREBH > Phase I testing in progress $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 4.1589 -0.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -2.4041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7302 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7302 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -2.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9944 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -0.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 40607 > 1337 > 21337 > 294_TOXCST_v2c > C10H7N3S > 201.2477 > defined organic > parent > tested chemical > Thiabendazole > 148-79-8 > single chemical compound > 2-(1,3-thiazol-4-yl)-1H-benzimidazole > N1C(=NC2=C1C=CC=C2)C3=CSC=N3 > N1C(=NC2=C1C=CC=C2)C3=CSC=N3 > InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H > WJCNZQLZVWNLKY-XWKXFZRBCN > Phase I testing in progress $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.2668 -1.1846 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -2.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -4.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -3.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -6.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -4.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -6.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -5.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 -5.7794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 -1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 3 0 0 0 0 M END > 40608 > 14961 > 34961 > 295_TOXCST_v2c > C10H9ClN4S > 252.7233 > defined organic > parent > tested chemical > Thiacloprid > 111988-49-9 > single chemical compound > {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide > ClC2=CC=C(C=N2)CN1/C(SCC1)=N/C#N > ClC2=CC=C(C=N2)CN1/C(SCC1)=N/C#N > InChI=1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- > HOKKPVIRMVDYPB-UVTDQMKNBC > Phase I testing in progress $$$$ 18 19 0 0 0 0 0 0 0 0 2 V2000 5.9880 -2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 -3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -3.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -1.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -2.3179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -4.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -7.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -6.9814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -7.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -5.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -5.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -9.1981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -3.4677 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4677 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9960 -4.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 40609 > 14962 > 34962 > 296_TOXCST_v2c > C8H10ClN5O3S > 291.7147 > defined organic > parent > tested chemical > Thiamethoxam > 153719-23-4 > single chemical compound > (4Z)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine > ClC(S2)=NC=C2CN1COCN(C)/C1=N/[N+]([O-])=O > ClC(S2)=NC=C2CN1COCN(C)/C1=N/[N+]([O-])=O > InChI=1/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8- > NWWZPOKUUAIXIW-FLIBITNWBL > Phase I testing in progress $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 2.9844 -2.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 -4.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3866 -1.1596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -7.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -5.4913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -5.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -7.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -5.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -7.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -7.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 -8.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -3.5642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -2.4387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -4.4936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5268 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > 40610 > 12488 > 32488 > 297_TOXCST_v2c > C16H17F5N2O2S > 396.3754 > defined organic > parent > tested chemical > Thiazopyr > 117718-60-2 > single chemical compound > methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-isobutyl-6-(trifluoromethyl)nicotinate > O=C(OC)C1=C(CC(C)C)C(C2=NCCS2)=C(C(F)(F)F)N=C1C(F)F > O=C(OC)C1=C(CC(C)C)C(C2=NCCS2)=C(C(F)(F)F)N=C1C(F)F > InChI=1/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 > YIJZJEYQBAAWRJ-UHFFFAOYAP > Phase I testing in progress $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.7593 -1.2363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -2.9622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -2.3120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -1.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 40611 > 12651 > 32651 > 298_TOXCST_v2c > C9H8N4OS > 220.251 > defined organic > parent > tested chemical > Thidiazuron > 51707-55-2 > single chemical compound > 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea > O=C(NC2=CC=CC=C2)NC1=CN=NS1 > O=C(NC2=CC=CC=C2)NC1=CN=NS1 > InChI=1/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)/f/h11-12H > HFCYZXMHUIHAQI-WYCIUFAECM > Phase I testing in progress $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 6.9625 -1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 -1.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7882 -1.9880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2463 -3.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2463 -1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2463 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 -1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -3.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 40612 > 4337 > 24337 > 299_TOXCST_v2c > C12H16ClNOS > 257.7795 > defined organic > parent > tested chemical > Thiobencarb > 28249-77-6 > single chemical compound > S-(4-chlorobenzyl) diethylthiocarbamate > Clc1ccc(CSC(=O)N(CC)CC)cc1 > Clc1ccc(CSC(=O)N(CC)CC)cc1 > InChI=1/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3 > QHTQREMOGMZHJV-UHFFFAOYAI > Phase I testing in progress $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 5.7711 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 -1.3286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0823 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3797 -1.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5283 -1.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6909 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8395 -1.3286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8395 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6909 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0823 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -1.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -1.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 40613 > 12578 > 32578 > 300_TOXCST_v2c > C10H18N4O4S3 > 354.4693 > defined organic > parent > tested chemical > Thiodicarb > 59669-26-0 > single chemical compound > Dimethyl N,N'-(thiobis((methylimino)carbonyloxy))bis(thioimidoacetate) > O=C(O/N=C(C)/SC)N(C)SN(C(O/N=C(C)/SC)=O)C > O=C(O/N=C(C)/SC)N(C)SN(C(O/N=C(C)/SC)=O)C > InChI=1/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+ > XDOTVMNBCQVZKG-MKICQXMIBD > Phase I testing in progress $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 3.4629 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 -4.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 -3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -2.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -4.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -3.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -2.6318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 -2.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0616 -4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -1.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -4.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2343 -3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 40614 > 4338 > 24338 > 301_TOXCST_v2c > C12H14N4O4S2 > 342.394 > defined organic > parent > tested chemical > Thiophanate-methyl > 23564-05-8 > single chemical compound > dimethyl [1,2-phenylenebis(iminocarbonothioyl)]biscarbamate > S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC > S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC > InChI=1/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)/f/h13-16H > QGHREAKMXXNCOA-DPZIWVPECD > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.3008 -3.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.9899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -2.6601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -2.6601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 40606 > 1332 > 21332 > 302_TOXCST_v2c > C6H12N2S4 > 240.4329 > defined organic > parent > tested chemical > Thiram > 137-26-8 > single chemical compound > [dithiobis(carbonothioylnitrilo)]tetramethane > S=C(N(C)C)SSC(=S)N(C)C > S=C(N(C)C)SSC(=S)N(C)C > InChI=1/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 > KUAZQDVKQLNFPE-UHFFFAOYAK > Phase I testing in progress $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 6.7146 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -5.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -7.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -7.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -7.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -9.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -7.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -7.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 -5.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -9.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -7.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 -7.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 -3.9561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -9.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -3.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8238 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -9.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9429 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 -1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9429 -7.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 40615 > 14973 > 34973 > 303_TOXCST_v2c > C20H27NO3 > 329.4333 > defined organic > parent > tested chemical > Tralkoxydim > 87820-88-0 > single chemical compound > 2-(N-ethoxypropanimidoyl)-3-hydroxy-5-mesitylcyclohex-2-en-1-one > O=C1C(C(CC)=NOCC)=C(O)CC(C2=C(C)C=C(C)C=C2C)C1 > O=C1C(C(CC)=NOCC)=C(O)CC(C2=C(C)C=C(C)C=C2C)C1 > InChI=1/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 > DQFPEYARZIQXRM-UHFFFAOYAG > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 3.4354 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -3.3617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -5.4064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 -4.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -4.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -5.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -1.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 -3.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 -4.0340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -3.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -4.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 8 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 40616 > 3897 > 23897 > 304_TOXCST_v2c > C14H16ClN3O2 > 293.7487 > defined organic > parent > tested chemical > Triadimefon > 43121-43-3 > single chemical compound > mixture of R,S isomers, structure shown without stereochem > 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one > CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2 > CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2 > InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 > WURBVZBTWMNKQT-UHFFFAOYAV > Phase I testing in progress $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.7521 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 -2.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -4.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -4.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -4.6643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -5.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -6.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -6.6998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -5.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 40617 > 12493 > 32493 > 305_TOXCST_v2c > C14H18ClN3O2 > 295.7646 > defined organic > parent > tested chemical > Triadimenol > 55219-65-3 > single chemical compound > mixture of A (1RS,2SR), B (1RS,2RS) isomers (7:3), structure shown wirthout stereochem > 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol > OC(C(C)(C)C)C(N2N=CN=C2)OC1=CC=C(Cl)C=C1 > OC(C(C)(C)C)C(N2N=CN=C2)OC1=CC=C(Cl)C=C1 > InChI=1/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 > BAZVSMNPJJMILC-UHFFFAOYAN > Phase I testing in progress $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.6602 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 -2.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -1.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 -3.4455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0127 -1.1699 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -3.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -3.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 -4.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 M END > 40618 > 4344 > 24344 > 306_TOXCST_v2c > C10H16Cl3NOS > 304.6641 > defined organic > parent > tested chemical > Tri-allate > 2303-17-5 > single chemical compound > S-(2,3,3-trichloroprop-2-en-1-yl) diisopropylthiocarbamate > CC(C)N(C(=O)SCC(\Cl)=C(/Cl)Cl)C(C)C > CC(C)N(C(=O)SCC(\Cl)=C(/Cl)Cl)C(C)C > InChI=1/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 > MWBPRDONLNQCFV-UHFFFAOYAU > Phase I testing in progress $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 2.7749 -3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -2.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -2.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -3.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 -3.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -4.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -1.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -1.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 -5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3753 -4.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 -6.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -6.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -7.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -8.7718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 -9.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -8.7718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 -10.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -11.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -6.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 40619 > 4345 > 24345 > 307_TOXCST_v2c > C14H16ClN5O5S > 401.8253 > defined organic > parent > tested chemical > Triasulfuron > 82097-50-5 > single chemical compound > 2-(2-chloroethoxy)-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1OCCCl)nc(OC)n2 > Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1OCCCl)nc(OC)n2 > InChI=1/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)/f/h18,20H > XOPFESVZMSQIKC-CMLSCEPHCR > Phase I testing in progress $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 2.3062 -3.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -4.6470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -5.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -3.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -5.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -0.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -2.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 -4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -5.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 -3.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -3.3209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 -5.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3779 -4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3779 -3.3209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 -1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5310 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 10 11 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 M END > 40620 > 4101 > 24101 > 308_TOXCST_v2c > C15H17N5O6S > 395.3904 > defined organic > parent > tested chemical > Tribenuron-methyl > 101200-48-0 > single chemical compound > methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate > Cc1nc(nc(OC)n1)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC > Cc1nc(nc(OC)n1)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC > InChI=1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/f/h19H > VLCQZHSMCYCDJL-LILDFLRNCJ > Phase I testing in progress $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 3.4619 -4.6530 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -3.9923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -5.3138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -5.8163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 -5.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -6.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -3.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7698 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7698 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -6.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -6.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1149 -8.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -7.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -8.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40510 > 4174 > 24174 > 309_TOXCST_v2c > C12H27OPS3 > 314.5109 > defined organic > parent > tested chemical > Tribufos > 78-48-8 > single chemical compound > S,S,S-tributyl trithiophosphate > CCCCSP(=O)(SCCCC)SCCCC > CCCCSP(=O)(SCCCC)SCCCC > InChI=1/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3 > ZOKXUAHZSKEQSS-UHFFFAOYAN > Phase I testing in progress $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.3266 -1.9854 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 -3.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -2.4649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 -4.2890 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -3.8095 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -3.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -0.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -0.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 M END > 40621 > 1389 > 21389 > 310_TOXCST_v2c > C4H8Cl3O4P > 257.4367 > defined organic > parent > tested chemical > Trichlorfon > 52-68-6 > single chemical compound > dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate > OC(C(Cl)(Cl)Cl)P(=O)(OC)OC > OC(C(Cl)(Cl)Cl)P(=O)(OC)OC > InChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 > NFACJZMKEDPNKN-UHFFFAOYAJ > Phase I testing in progress $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.2949 -1.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -3.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -3.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -1.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 -2.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -4.0584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 M END > 40623 > 12497 > 32497 > 311_TOXCST_v2c > C7H4Cl3NO3 > 256.4706 > defined organic > parent > tested chemical > Triclopyr > 55335-06-3 > single chemical compound > [(3,5,6-trichloropyridin-2-yl)oxy]acetic acid > O=C(O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 > O=C(O)COC1=C(Cl)C=C(Cl)C(Cl)=N1 > InChI=1/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/f/h12H > REEQLXCGVXDJSQ-XWKXFZRBCW > Phase I testing in progress $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 4.6122 -1.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0529 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0529 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2244 -3.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 M END > 40328 > 12498 > 32498 > 312_TOXCST_v2c > C12H7Cl3O2 > 289.5418 > defined organic > parent > tested chemical > Triclosan > 3380-34-5 > single chemical compound > 5-chloro-2-(2,4-dichlorophenoxy)phenol > Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O > Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O > InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H > XEFQLINVKFYRCS-UHFFFAOYAS > Phase I testing in progress $$$$ 29 30 0 0 0 0 0 0 0 0 1 V2000 1.1586 -2.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.6566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -3.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -2.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -4.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -5.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -6.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -7.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -4.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -5.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -4.6695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0633 -5.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0633 -6.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -4.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 -5.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 -2.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5274 -4.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5274 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 -1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 -1.3341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7029 -1.3341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > 40624 > 12580 > 32580 > 313_TOXCST_v2c > C20H19F3N2O4 > 408.3711 > defined organic > parent > tested chemical > Trifloxystrobin > 141517-21-7 > single chemical compound > stereochem > methyl (2E)-(methoxyimino)(2-{[({(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate > O=C(/C(C1=C(CO\N=C(C2=CC(C(F)(F)F)=CC=C2)/C)C=CC=C1)=N/OC)OC > O=C(/C(C1=C(CO\N=C(C2=CC(C(F)(F)F)=CC=C2)/C)C=CC=C1)=N/OC)OC > InChI=1/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ > ONCZDRURRATYFI-TVJDWZFNBT > Phase I testing in progress $$$$ 30 30 0 0 0 0 0 0 0 0 2 V2000 4.9133 -2.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -3.4648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0768 -2.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -4.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -4.1369 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.7592 -5.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -6.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -6.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -4.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -6.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -5.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -4.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -3.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -5.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -2.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2506 -1.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9227 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2554 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2554 -3.6386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2554 -0.9850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5880 -2.3060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 -3.6850 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M CHG 2 10 -1 30 1 M END > 40318 > 20222 > 40222 > 314_TOXCST_v2c > C14H13F3N5NaO6S > 459.3329 > defined organic > salt Na > tested chemical > Trifloxysulfuron-sodium > 199119-58-9 > single chemical compound > parent [145099-21-4] > sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl}azanide > O=S(C1=NC=CC=C1OCC(F)(F)F)([N-]C(NC2=NC(OC)=CC(OC)=N2)=O)=O.[Na+] > O=S(C1=NC=CC=C1OCC(F)(F)F)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O > InChI=1/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23);/q;+1/p-1/fC14H13F3N5O6S.Na/h21H;/q-1;m > UFEIWEXHHOXPGP-GRQRUMGACC > Phase I testing in progress $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 8.3511 -7.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -5.9908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 -7.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0088 -6.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1259 -5.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -5.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -5.9908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -5.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -5.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -5.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3152 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -7.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -8.6574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -7.3241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -7.3241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -3.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 40625 > 12500 > 32500 > 315_TOXCST_v2c > C15H15ClF3N3O > 345.7473 > defined organic > parent > tested chemical > Triflumizole > 68694-11-1 > single chemical compound > 4-chloro-N-[(1E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline > ClC2=CC(C(F)(F)F)=C(C=C2)/N=C(COCCC)/N1C=NC=C1 > ClC2=CC(C(F)(F)F)=C(C=C2)/N=C(COCCC)/N1C=NC=C1 > InChI=1/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ > HSMVPDGQOIQYSR-KGENOOAVBH > Phase I testing in progress $$$$ 23 23 0 0 0 0 0 0 0 0 2 V2000 5.7594 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -1.3362 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6075 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.1843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -2.4881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -5.3263 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6075 -5.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -5.9898 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7594 -3.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 -1.9997 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 4 2 1 13 1 15 -1 23 -1 M END > 40626 > 1395 > 21395 > 316_TOXCST_v2c > C13H16F3N3O4 > 335.279 > defined organic > parent > tested chemical > Trifluralin > 1582-09-8 > single chemical compound > 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline > O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-] > O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-] > InChI=1/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 > ZSDSQXJSNMTJDA-UHFFFAOYAB > Phase I testing in progress $$$$ 33 34 0 0 0 0 0 0 0 0 1 V2000 3.4714 -10.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -11.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -9.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -9.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -8.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -10.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -7.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9189 -9.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9189 -8.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -7.9963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -9.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -6.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -7.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -5.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -5.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -5.3149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -3.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -3.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9189 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7265 -2.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -0.1915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2053 -0.6584 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -6.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -10.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > 40627 > 12502 > 32502 > 317_TOXCST_v2c > C17H19F3N6O6S > 492.4296 > defined organic > parent > tested chemical > Triflusulfuron-methyl > 126535-15-7 > single chemical compound > methyl 2-[({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-3-methylbenzoate > O=C(OC)C1=C(S(=O)(NC(NC2=NC(N(C)C)=NC(OCC(F)(F)F)=N2)=O)=O)C(C)=CC=C1 > O=C(OC)C1=C(S(=O)(NC(NC2=NC(N(C)C)=NC(OCC(F)(F)F)=N2)=O)=O)C(C)=CC=C1 > InChI=1/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/f/h22,25H > IMEVJVISCHQJRM-WKAABZQDCS > Phase I testing in progress $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 5.6790 -4.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -4.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -3.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -3.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 -6.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 -7.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -5.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 -4.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5753 -2.7423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 -2.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 -2.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1993 -4.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 40629 > 12655 > 32655 > 318_TOXCST_v2c > C17H20ClN3O > 317.8132 > defined organic > parent > tested chemical > Triticonazole > 131983-72-7 > single chemical compound > stereochem > (5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol > OC1(CN3N=CN=C3)C(C)(C)CC\C1=C/C2=CC=C(Cl)C=C2 > OC1(CN3N=CN=C3)C(C)(C)CC\C1=C/C2=CC=C(Cl)C=C2 > InChI=1/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+ > PPDBOQMNKNNODG-NTEUORMPBS > Phase I testing in progress $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 3.9892 -2.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -1.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -4.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1412 -3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 -4.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 40632 > 2361 > 22361 > 319_TOXCST_v2c > C12H9Cl2NO3 > 286.1108 > defined organic > parent > tested chemical > Vinclozolin > 50471-44-8 > single chemical compound > mixture of R,S isomers, structure shown without stereochem > 3-(3,5-dichlorophenyl)-5-methyl-5-vinyl-1,3-oxazolidine-2,4-dione > N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl > N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl > InChI=1/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 > FSCWZHGZWWDELK-UHFFFAOYAN > Phase I testing in progress $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 5.3227 -3.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -4.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -3.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -4.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -4.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -3.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -1.9907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -5.4505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -0.8516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6548 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3148 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6455 -0.8516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3148 -3.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 40633 > 12581 > 32581 > 320_TOXCST_v2c > C14H16Cl3NO2 > 336.6413 > defined organic > parent > tested chemical > Zoxamide > 156052-68-5 > single chemical compound > 3,5-dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-4-methylbenzamide > O=C(NC(CC)(C)C(CCl)=O)C1=CC(Cl)=C(C)C(Cl)=C1 > O=C(NC(CC)(C)C(CCl)=O)C1=CC(Cl)=C(C)C(Cl)=C1 > InChI=1/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)/f/h18H > SOUGWDPPRBKJEX-GPQMBLKYCF > Phase I testing in progress $$$$