AUTO_ID NAME CAS fmla_Structure mol_weight_Structure EXPlogP KOWlogP Structure_Category SMILES arNCTRlogRBA 2 Genistein 446-72-0 C15H10O5 270.24395 2.84 Phyto Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O -2.439959925 3 Equol 531-95-3 C15H14O3 242.27703 3.67 Phyto Oc1ccc(cc1)C2COc3cc(O)ccc3C2 -2.388164479 6 4-n-Octylphenol 1806-26-4 C14H22O 206.33084 5.5 Phenol CCCCCCCCc1ccc(O)cc1 -1.803137827 7 "o,p'-DDE" 3424-82-6 C14H8Cl4 318.03186 6 DDT Clc1ccc(cc1)C(=C(Cl)Cl)c2ccccc2Cl -1.814133211 10 Bis(2-ethylhexyl)phthalate 117-81-7 C24H38O4 390.56806 7.6 8.39 Phthalate CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC -5000 16 Flavanone 487-26-3 C15H12O2 224.26169 3.14 3.28 Phyto O=C1CC(Oc2ccccc12)c3ccccc3 -2.249499718 18 Triphenylethylene 58-72-0 C20H16 256.35052 5.49 DES c1ccc(cc1)C=C(c2ccccc2)c3ccccc3 -1.975501214 19 "4,4'-Methylenebis(N,N-dimethylaniline)" 101-61-1 C17H22N2 254.37829 4.37 DDT CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 -10000 21 Flavone 525-82-6 C15H10O2 222.24575 3.56 3.51 Phyto O=C1C=C(Oc2ccccc12)c3ccccc3 -2.396764651 23 HPTE 2971-36-0 C14H11Cl3O2 317.60157 4.55 DDT Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl -1.472144608 26 6-Hydroxyflavone 6665-83-4 C15H10O3 238.24515 3.03 Phyto Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3 -2.768375721 27 7-Hydroxyflavone 6665-86-7 C15H10O3 238.24515 3.62 3.03 Phyto Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3 -10000 28 Epitestesterone 481-30-1 C19H28O2 288.43381 3.32 3.27 Steroid CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O -1.004464909 29 Aldrin 309-00-2 C12H8Cl6 364.91556 6.5 6.75 Pesticide ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl -2.018253194 30 2-sec-Butylphenol 89-72-5 C10H14O 150.22248 3.27 3.46 Phenol CCC(C)c1ccccc1O -2.521703387 31 4-sec-Butylphenol 99-71-8 C10H14O 150.22248 3.08 3.46 Phenol CCC(C)c1ccc(O)cc1 -2.442522141 32 Sec-butylbenzene 135-98-8 C10H14 134.22308 4.57 3.94 Other CCC(C)c1ccccc1 -10000 33 Diethyl phthalate 84-66-2 C12H14O4 222.24298 2.42 2.65 Phthalate CCOC(=O)c1ccccc1C(=O)OCC -3.437382502 34 "p,p'-Methoxychlor" 72-43-5 C16H15Cl3O2 345.65575 5.08 5.67 DDT COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl -1.94446698 35 Chlordane 57-74-9 C10H6Cl8 409.78332 6.22 6.26 Pesticide ClC1CC2C(C1Cl)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl -1.513103216 36 "2,4,5-T" 93-76-5 C8H5Cl3O3 255.48625 3.31 3.26 Pesticide OC(=O)COc1cc(Cl)c(Cl)cc1Cl -3.180556169 37 Mirex 2385-85-5 C10Cl12 545.5475 6.89 7.01 Pesticide ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl -10000 38 Heptachlor 76-44-8 C10H5Cl7 373.32235 6.1 5.86 Pesticide ClC1C=CC2C1C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl -1.643436984 39 "o,p'-DDD" 53-19-0 C14H10Cl4 320.0478 5.87 DDT ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl -1.523827081 40 Prometon 1610-18-0 C10H19N5O 225.29583 2.99 3.57 Pesticide COc1nc(NC(C)C)nc(NC(C)C)n1 -5000 41 Simazine 122-34-9 C7H12ClN5 201.66019 2.18 2.4 Pesticide CCNc1nc(Cl)nc(NCC)n1 -10000 45 "o,p'-DDT" 789-02-6 C14H9Cl5 354.49283 6.79 DDT Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl -1.689194475 46 Hexachlorobenzene 118-74-1 C6Cl6 284.7849 5.73 5.86 Pesticide Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl -10000 47 "p,p'-DDD" 72-54-8 C14H10Cl4 320.0478 6.02 5.87 DDT ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 -1.703434914 48 "p,p'-DDE" 72-55-9 C14H8Cl4 318.03186 6.51 6 DDT Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2 -1.696847439 49 "p,p'-DDT" 50-29-3 C14H9Cl5 354.49283 6.91 6.79 DDT Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl -1.762301573 51 "2,3,4,5-Tetrachloro-4'-biphenylol" C12H6Cl4O 307.99302 5.85 PCB Oc1ccc(cc1)-c2cc(Cl)c(Cl)c(Cl)c2Cl -1.73058716 56 "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol" 13049-13-3 C12H6Cl4O2 323.99242 5.37 PCB Oc1c(Cl)cc(cc1Cl)-c2cc(Cl)c(O)c(Cl)c2 -2.098563945 63 4-tert-Butylphenol 98-54-4 C10H14O 150.22248 3.31 3.42 Phenol CC(C)(C)c1ccc(O)cc1 -2.674471218 68 Atrazine 1912-24-9 C8H14ClN5 215.68728 2.61 2.82 Pesticide CCNc1nc(Cl)nc(NC(C)C)n1 -10000 70 "Endosulfan, technical grade" 115-29-7 C9H6Cl6O3S 406.92837 3.83 3.5 Pesticide ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl -1.874831052 72 Kepone 143-50-0 C10Cl10O 490.6409 5.41 4.91 Pesticide ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl -1.584985223 73 Lindane (gama-HCH) 58-89-9 C6H6Cl6 290.83272 4.14 4.26 Pesticide ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl -2.120558239 77 Vinclozolin 50471-44-8 C12H9Cl2NO3 286.11643 3.1 3.03 Pesticide CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C -2.497630529 78 Diethylstilbestrol (DES) 56-53-1 C18H20O2 268.3589 5.07 5.64 DES CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2 -1.659231251 85 Bisphenol A 80-05-7 C15H16O2 228.29357 3.32 3.64 DDT CC(C)(c1ccc(O)cc1)c2ccc(O)cc2 -2.388164479 86 Dihydrotestosterone 521-18-6 C19H30O2 290.44975 3.55 3.07 Steroid CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O 2.139566769 87 17b-Estradiol (E2) 50-28-2 C18H24O2 272.39078 4.01 3.94 Steroid CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O -0.120558239 88 Estriol 50-27-1 C18H24O3 288.39018 2.45 2.81 Steroid CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O -3.146571671 89 Estrone 53-16-7 C18H22O2 270.37484 3.13 3.43 Steroid CC12CCC3C(CCc4cc(O)ccc34)C1CCC2=O -5000 90 Ethynylestradiol 57-63-6 C20H24O2 296.41308 3.67 4.12 Steroid CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C -1.416193203 91 ICI 182780 129453-61-8 C32H47F5O3S 606.78559 9.09 Steroid CC12CCC3C(C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)C1CCC2O -10000 92 Progesterone 57-83-0 C21H30O2 314.47205 3.87 3.67 Steroid CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C -0.703434914 93 PROMEGESTONE 34184-77-5 C22H30O2 326.4832 4.04 4.2 Steroid CCC(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC12C -0.643436984 94 Testosterone 58-22-0 C19H28O2 288.43381 3.32 3.27 Steroid CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O 1.284590142 95 2-OH-Estradiol 362-05-0 C18H24O3 288.39018 3.46 Steroid CC12CCC3C(CCc4cc(O)c(O)cc34)C1CCC2O -1.442522141 96 Nonylphenol 25154-52-3 C15H24O 220.35793 5.76 5.99 Phenol CCCCCCCCCc1ccc(O)cc1 -1.573801056 97 4-OH-Estradiol 5976-61-4 C18H24O3 288.39018 3.46 Steroid CC12CCC3C(CCc4c(O)c(O)ccc34)C1CCC2O -0.911043224 98 Moxestrol 34816-55-2 C21H26O3 326.43957 3.01 3.28 Steroid COC1CC2(C)C(CCC2(O)C#C)C3CCc4cc(O)ccc4C13 -5000 99 ICI 164384 C34H55NO3 525.82235 8.94 Steroid CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C3CCC4(C)C(O)CCC4C13 -5000 100 17a-Estradiol 57-91-0 C18H24O2 272.39078 4.01 3.94 Steroid CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O -2.399593941 101 3a-Androstanediol 1852-53-5 C19H32O2 292.46569 4.16 3.98 Steroid CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O -0.808670316 102 3-b-Androstanediol 571-20-0 C19H32O2 292.46569 4.16 3.98 Steroid CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O 0.356563016 103 4-Androstenediol 1156-92-9 C19H30O2 290.44975 3.9 Steroid CC12CCC3C(CCC4=CC(O)CCC34C)C1CCC2O -0.305494905 104 Androstenediol 521-17-5 C19H30O2 290.44975 3.55 3.9 Steroid CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O -0.659231251 105 "5,6-Didehydroisoandrosterone" 53-43-0 C19H28O2 288.43381 3.23 2.98 Steroid CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O -1.982925232 107 Butylbenzylphthalate 85-68-7 C19H20O4 312.36885 4.73 4.84 Phthalate CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 -2.069405716 108 Norethindrone 68-22-4 C20H26O2 298.42902 2.97 2.99 Steroid CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C 0.407715538 112 Tamoxifen 10540-29-1 C26H29NO 371.52713 6.3 DES CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCN(C)C)cc3 -1.592284462 113 4-OH-Tamoxifen 68047-06-3 C26H29NO2 387.52653 5.82 DES CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3 -1.488535024 114 Clomiphene 911-45-5 C26H28ClNO 405.97216 6.74 DES CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3 -1.643436984 116 Nafoxidine 1845-11-0 C29H31NO2 425.57592 7.2 DES COc1ccc2c(CCC(c3ccccc3)=C2c4ccc(OCCN5CCCC5)cc4)c1 -1.627046568 117 Aurin 603-45-2 C19H14O3 290.32163 3.03 DDT Oc1ccc(cc1)C(c2ccc(O)cc2)=C3C=CC(=O)C=C3 -1.703434914 118 di-n-Butyl phthalate (DBuP) 84-74-2 C16H22O4 278.35134 4.5 4.61 Phthalate CCCCOC(=O)c1ccccc1C(=O)OCCCC -1.952435909 125 Zearalanone 5975-78-0 C18H24O5 320.38898 4.86 Phyto CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1 -2.138758576 129 Coumestrol 479-13-0 C15H8O5 268.22801 1.57 Phyto Oc1ccc-2c(OC(=O)c3c-2oc4cc(O)ccc34)c1 -10000 134 Cholesterol 57-88-5 C27H46O 386.66707 8.74 Steroid CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C -10000 136 cortisol 50-23-7 C21H30O5 362.47025 1.61 1.62 Steroid CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23 -2.768375721 137 norgestrel 797-63-7 C21H28O2 312.45611 3.48 Steroid CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C 1.219725056 139 Zearalenol 36455-72-8 C18H24O5 320.38898 4.09 Phyto CC1CCCC(O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 -1.643436984 143 "2,4-Hydroxybenzophenone" 131-56-6 C13H10O3 214.22285 2.96 DDT Oc1ccc(c(O)c1)C(=O)c2ccccc2 -2.534292515 145 Phenol red 143-74-8 C19H14O5S 354.38443 3.02 3.21 DDT Oc1ccc(cc1)C2(OS(=O)(=O)c3ccccc23)c4ccc(O)cc4 -10000 146 "4,4'-Sulfonyldiphenol" 80-09-1 C12H10O4S 250.2751 1.65 DDT Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 -3.087134483 150 Isoeugenol 97-54-1 C10H12O2 164.20594 2.65 Phenol COc1cc(C=CC)ccc1O -2.814133211 151 Suberic acid 505-48-6 C8H14O4 174.19838 1.21 NoRing OC(=O)CCCCCCC(O)=O -10000 152 "1,6-Dimethylnaphthalene" 575-43-9 C12H12 156.22944 4.44 4.26 PAH Cc1ccc2c(C)cccc2c1 -10000 153 "1,8-Octanediol" 629-41-4 C8H18O2 146.23146 1.75 NoRing OCCCCCCCCO -10000 154 4-Amino butylbenzoate 94-25-7 C11H15NO2 193.2477 2.87 2.78 Other CCCCOC(=O)c1ccc(N)cc1 -2.845541676 155 Vanillin 121-33-5 C8H8O3 152.15116 1.21 1.05 Phenol COc1cc(C=O)ccc1O -10000 156 Aldosterone 52-39-1 C21H28O5 360.45431 0.5 Steroid CC12CCC(=O)C=C1CCC3C4CCC(C(=O)CO)C4(CC(O)C23)C=O -10000 158 Melatonin 73-31-4 C13H16N2O2 232.28467 1.65 Other COc1ccc2[nH]cc(CCNC(C)=O)c2c1 -10000 160 2-Chlorophenol 95-57-8 C6H5ClO 128.55915 2.15 2.16 Phenol Oc1ccccc1Cl -10000 162 "4,4'-Dihydoxy-benzophenone" 611-99-4 C13H10O3 214.22285 2.19 DDT Oc1ccc(cc1)C(=O)c2ccc(O)cc2 -2.674471218 163 "2,4-D (2,4-dichlorophenoxyacetic acid)" 94-75-7 C8H6Cl2O3 221.04122 2.81 2.62 Pesticide OC(=O)COc1ccc(Cl)cc1Cl -10000 166 6-Hydroxyflavanone 4250-77-5 C15H12O3 240.26109 2.8 Phyto Oc1ccc2OC(CC(=O)c2c1)c3ccccc3 -1.780274944 168 Amaranth 915-67-3 C20H14N2O10S3 538.53398 1.63 Other Oc1c(cc2cc(ccc2c1N=Nc3ccc(c4ccccc34)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O -10000 169 Chrysene 218-01-9 C18H12 228.29634 5.81 5.52 PAH c1ccc2c(c1)ccc3c4ccccc4ccc23 -10000 170 Carbaryl 63-25-2 C12H11NO2 201.22697 2.36 2.35 Pesticide CNC(=O)Oc1cccc2ccccc12 -3.115163207 175 Nordihydroguaiaretic acid 500-38-9 C18H22O4 302.37364 4.64 Other CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2 -2.283955227 178 Phenolphthalin 81-90-3 C20H16O4 320.34812 3.95 DDT Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccc3C(O)=O -10000 179 4-Hydroxybiphenyl 92-69-3 C12H10O 170.2129 3.2 3.28 PCB Oc1ccc(cc1)-c2ccccc2 -1.432181308 181 Bisphenol B 77-40-7 C16H18O2 242.32066 4.13 DDT CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2 -2.087134483 183 4-tert-Amylphenol 80-46-6 C11H16O 164.24957 3.91 Phenol CCC(C)(C)c1ccc(O)cc1 -2.393916808 213 4-Ethylphenol 123-07-9 C8H10O 122.1683 2.58 2.55 Phenol CCc1ccc(O)cc1 -5000 259 Metolachlor 51218-45-2 C15H22ClNO2 283.80109 2.9 3.24 Pesticide CCc1cccc(C)c1N(C(C)COC)C(=O)CCl -2.610013229 263 2-Naphthol 135-19-3 C10H8O 144.17466 2.7 2.69 PAH Oc1ccc2ccccc2c1 -10000 270 Phenol 108-95-2 C6H6O 94.11412 1.46 1.51 Phenol Oc1ccccc1 -10000 300 4-Hydroxychalcone 20426-12-4 C15H12O2 224.26169 3.18 Phyto Oc1ccc(cc1)C=CC(=O)c2ccccc2 -2.194344453 335 Bis(n-octyl) phthalate 117-84-0 C24H38O4 390.56806 8.1 8.54 Phthalate CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC -3.276531209 379 Methyl Parathion 298-00-0 C8H10NO5PS 263.2104 2.86 2.75 Pesticide COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O -2.257396199 392 Parathion 56-38-2 C10H14NO5PS 291.26458 3.83 3.73 Pesticide CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O -2.050922311 401 Propanil (DCPA) 709-98-8 C9H9Cl2NO 218.08418 3.07 2.88 flutamide CCC(=O)Nc1ccc(Cl)c(Cl)c1 -2.220673392 456 4-HYDROXYBENZOPHENONE 1137-42-4 C13H10O2 198.22345 3.07 2.67 DDT Oc1ccc(cc1)C(=O)c2ccccc2 -2.780274944 466 4'-Hydroxychalcone 2657-25-2 C15H12O2 224.26169 3.18 Phyto Oc1ccc(cc1)C(=O)C=Cc2ccccc2 -2.27277106 469 "Trans,trans-1,4-diphenyl-1,3-butadiene" 886-65-7 C16H14 206.28998 5.29 Other c1ccc(cc1)C=CC=Cc2ccccc2 -10000 537 Trans-4-hydroxystilbene 6554-98-9 C14H12O 196.25114 4.04 DES Oc1ccc(cc1)C=Cc2ccccc2 -2.131151312 539 "4,4'-Dihydroxystilbene" 659-22-3 C14H12O2 212.25054 3.56 DES Oc1ccc(cc1)C=Cc2ccc(O)cc2 -2.437382502 576 Dimethylstilbestrol 552-80-7 C16H16O2 240.30472 4.66 DES CC(=C(C)c1ccc(O)cc1)c2ccc(O)cc2 -1.659231251 603 3-Deoxyestradiol 2529-64-8 C18H24O 256.39138 4.42 Steroid CC12CCC3C(CCc4ccccc34)C1CCC2O 0.537506778 604 17-Deoxyestradiol 53-63-4 C18H24O 256.39138 5.48 Steroid CC12CCCC1C3CCc4cc(O)ccc4C3CC2 -2.131151312 670 n-Butylbenzene 104-51-8 C10H14 134.22308 4.38 4.01 Other CCCCc1ccccc1 -10000 671 Dexamethasone 50-02-2 C22H29FO5 392.47183 1.94 1.72 Steroid CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO -2.416193203 672 Corticosterone 50-22-6 C21H30O4 346.47085 1.94 1.99 Steroid CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO -1.874831052 674 Caffeine 58-08-2 C8H10N4O2 194.1945 -0.07 0.16 Other CN1C(=O)N(C)c2ncn(C)c2C1=O -10000 675 Triphenyl phosphate 115-86-6 C18H15O4P 326.29165 4.59 4.7 Other O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3 -1.689194475 677 Naringin 10236-47-2 C27H32O14 580.54769 -0.44 -0.52 Phyto CC1OC(OC2C(O)C(O)C(CO)OC2Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)C(O)C(O)C1O -5000 683 4-androstenedione 63-05-8 C19H26O2 286.41787 2.75 2.76 Steroid CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O -0.6186134 684 Sitosterol 83-46-5 C29H50O 414.72125 9.65 Steroid CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C -10000 686 flutamide 13311-84-7 C11H11F3N2O3 276.21712 3.35 3.51 Flutamide CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O -2.416193203 691 4-Heptyloxyphenol 13037-86-0 C13H20O2 208.30315 4.54 Phenol CCCCCCCOc1ccc(O)cc1 -1.689194475 692 Monohydroxymethoxychlor olefin 75938-34-0 C15H12Cl2O2 295.16769 4.31 DDT COc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2 -1.83532251 693 Dihydroxymethoxychlor olefin 14868-03-2 C14H10Cl2O2 281.1406 3.75 DDT Oc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2 -1.312443765 694 Di(2-Ethylhexyl) adipate 103-23-1 C22H42O4 370.57764 8.12 Other CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC -10000 695 4'-hydroxyflavanone 6515-37-3 C15H12O3 240.26109 2.8 Phyto Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 -2.479244948 696 17b-Hydroxyetiocholan-3-one 571-22-2 C19H30O2 290.44975 3.55 3.07 Steroid CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O -0.098563945 698 cinnamic acid 140-10-3 C9H8O2 148.16291 2.13 2.07 Other OC(=O)C=Cc1ccccc1 -10000 706 Doisynoestrol 15372-34-6 C19H22O3 298.38539 5.76 Other CCC1c2ccc3cc(OC)ccc3c2CCC1(C)C(O)=O -10000 707 Monomethyl ether hexestrol 13026-26-1 C19H24O2 284.40193 6.16 DES CCC(C(CC)c1ccc(OC)cc1)c2ccc(O)cc2 -1.627046568 709 3-Methyl-estriol 3434-79-5 C19H26O3 302.41727 3.37 Steroid COc1ccc2C3CCC4(C)C(O)C(O)CC4C3CCc2c1 -2.247502958 710 16b-OH-16-Methyl-3-methyl-estradiol 5108-94-1 C20H28O3 316.44436 3.83 Steroid COc1ccc2C3CCC4(C)C(O)C(C)(O)CC4C3CCc2c1 -2.08130494 713 "3,3'-Dihydroxyhexestrol" 79199-51-2 C18H22O4 302.37364 4.64 DES CCC(C(CC)c1ccc(O)c(O)c1)c2ccc(O)c(O)c2 -2.07539608 717 4-(Benzyloxyl)phenol 103-16-2 C13H12O2 200.23939 3.3 Phenol Oc1ccc(OCc2ccccc2)cc1 -2.893314457 718 4-Dodecylphenol 104-43-8 C18H30O 262.4392 7.91 7.46 Phenol CCCCCCCCCCCCc1ccc(O)cc1 -1.814133211 720 4-Chloro-2-methyl phenol 1570-64-5 C7H7ClO 142.58624 2.63 2.7 Phenol Cc1cc(Cl)ccc1O -2.592284462 721 "2,4'-Dichlorobiphenyl" 34883-43-7 C12H8Cl2 223.10356 5.09 5.05 PCB Clc1ccc(cc1)-c2ccccc2Cl -1.717223198 723 "2,2',4,4'-Tetrachlorobiphenyl" 2437-79-8 C12H6Cl4 291.99362 6.29 6.34 PCB Clc1ccc(c(Cl)c1)-c2ccc(Cl)cc2Cl -1.743552137 725 "4,4'-Dichlorobiphenyl" 2050-68-2 C12H8Cl2 223.10356 5.23 5.05 PCB Clc1ccc(cc1)-c2ccc(Cl)cc2 -10000 727 Norethynodrel 68-23-5 C20H26O2 298.42902 3.51 Steroid CC12CCC3C(CCC4=C3CCC(=O)C4)C1CCC2(O)C#C -0.703434914 728 "p,p'-Methoxychlor olefin" 2132-70-9 C16H14Cl2O2 309.19478 4.87 DDT COc1ccc(cc1)C(=C(Cl)Cl)c2ccc(OC)cc2 -2.203299296 731 Folic acid 59-30-3 C19H19N7O6 441.40658 -2 Other Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 -10000 733 Diisononylphthalate 28553-12-0 C26H42O4 418.62224 9.37 Phthalate CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C -3.562321238 734 di-i-Butyl phthalate (DIBP) 84-69-5 C16H22O4 278.35134 4.11 4.46 Phthalate CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C -2.224910445 742 n-Propyl 4-hydroxybenzoate 94-13-3 C10H12O3 180.20534 3.04 2.98 Phenol CCCOC(=O)c1ccc(O)cc1 -3.004464909 744 Methyl 4-hydroxybenzoate 99-76-3 C8H8O3 152.15116 1.96 2 Phenol COC(=O)c1ccc(O)cc1 -10000 747 Chalcone 94-41-7 C15H12O 208.26229 3.08 3.66 Phyto O=C(C=Cc1ccccc1)c2ccccc2 -2.315876941 749 b-Zearalanol 42422-68-4 C18H26O5 322.40492 5.37 Phyto CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 -1.717223198 750 b-Zearalenol 71030-11-0 C18H24O5 320.38898 4.09 Phyto CC1CCCC(O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 -2.092886812 758 p-Cumyl phenol 599-64-4 C15H16O 212.29417 4.12 DDT CC(C)(c1ccccc1)c2ccc(O)cc2 -2.109700311 779 1-Methoxy-4-[1-propenyl]benzene 4180-23-8 C10H12O 148.20654 3.39 Other COc1ccc(C=CC)cc1 -3.189796825 788 "1,3-Diphenyltetramethyldisiloxane" 56-33-7 C16H22OSi2 286.52514 7.2 Siloxane C[Si](C)(O[Si](C)(C)c1ccccc1)c2ccccc2 -3.125887072 790 "1,3-Dibenzyltetramethyldisiloxane" 1833-27-8 C18H26OSi2 314.57932 8.18 Siloxane C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc2ccccc2 -10000 926 Benzophenone 119-61-9 C13H10O 182.22405 3.18 3.15 DDT O=C(c1ccccc1)c2ccccc2 -2.627046568 987 R 1881 965-93-5 C19H24O2 284.40193 3.1 Steroid CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C 2 989 "testosterone, 11-keto" 564-35-2 C19H26O3 302.41727 1.92 Steroid CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2O 0.537506778 990 METHYLTESTOSTERONE 58-18-4 C20H30O2 302.4609 3.36 3.72 Steroid CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C 1.282776802 992 cyproterone acetate 427-51-0 C24H29ClO4 416.94933 4.18 Steroid CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(C)=O -0.31928319 994 linuron 330-55-2 C9H10Cl2N2O2 249.09825 3.2 2.91 Flutamide CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 -2.253465905 995 procymidone 32809-16-8 C13H11Cl2NO2 284.14412 3.08 2.59 Pesticide CC12CC1(C)C(=O)N(C2=O)c3cc(Cl)cc(Cl)c3 -2.610013229 996 6a-Methyl-17a-hydroxy-progesterone 520-85-4 C22H32O3 344.49854 3.5 Steroid CC1CC2C(CCC3(C)C2CCC3(O)C(C)=O)C4(C)CCC(=O)C=C14 -0.413470344 1000 pregnenolone 145-13-1 C21H32O2 316.48799 4.22 3.89 Steroid CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C -10000 1002 Mibolerone 3704-09-4 C20H30O2 302.4609 3.19 3.69 Steroid CC1CC2=CC(=O)CCC2C3CCC4(C)C(CCC4(C)O)C13 2.26941284 1053 5ALPHA-ANDROSTAN-17BETA-OL 1225-43-0 C19H32O 276.46629 5.12 steroid CC12CCC3C(CCC4CCCCC34C)C1CCC2O 1.445504099 1366 5ALPHA-ANDROSTANE 438-22-2 C19H32 260.46689 6.65 steroid CC12CCCC1C3CCC4CCCCC4(C)C3CC2 -3.315876941 1445 Androsterone (5a-Androstan-3a-ol-17-one) 53-41-8 C19H30O2 290.44975 3.69 3.07 Steroid CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O -2.120558239 1504 TESTOSTERONE PROPIONATE 57-85-2 C22H32O3 344.49854 4.77 Steroid CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C -0.791856817 1706 6.alpha.-Methyl-17.alpha.-acetoxyprogesterone 71-58-9 C22H32O4 360.49794 4.01 Steroid CC1CC2CC(C)(CCC2C3(C)CCC(=O)C=C13)C(OC(C)=O)C(C)=O 0.936668431 2054 Dibutyl adipate 105-99-7 C14H26O4 258.36092 4.33 NoRing CCCCOC(=O)CCCCC(=O)OCCCC -2.73058716 2066 Di-i-butyl adipate 141-04-8 C14H26O4 258.36092 4.19 NoRing CC(C)COC(=O)CCCCC(=O)OCC(C)C -2.83532251 2153 Igepal CO-210 C19H32O3 308.46509 5.3 Phenol CCCCCCCCCc1ccc(OCCOCCO)cc1 -1.780274944 2179 Dihydrotestosterone benzoate 1057-07-4 C26H34O3 394.55908 5.53 Steroid CC12CCC(=O)CC1CCC3C4CCC(OC(=O)c5ccccc5)C4(C)CCC23 0.071923436 2180 TRENBOLONE 10161-33-8 C18H22O2 270.37484 2.65 steroid CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O 2.047564091 2185 p-Lactophenetide 539-08-2 C11H15NO3 209.2471 0.62 flutamide CCOc1ccc(NC(=O)C(C)O)cc1 -10000 2190 BENZYLPHTHALIMIDE 2142-01-0 C15H11NO2 237.26042 3.22 indole O=C1N(Cc2ccccc2)C(=O)c3ccccc13 -3.120558239 2193 "2-(4-HYDROXY-BENZYL)-ISOINDOLE-1,3-DIONE" 24124-24-1 C15H11NO3 253.25982 2.74 indole Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 -2.756141264 2194 "2-(4-NITRO-BENZYL)-ISOINDOLE-1,3-DIONE" 62133-07-7 C15H10N2O4 282.25795 3.03 indole [O-][N+](=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 -2.464926251 2197 4'-CHLOROACETOACETANILIDE 101-92-8 C10H10ClNO2 211.6497 1.65 flutamide CC(=O)CC(=O)Nc1ccc(Cl)cc1 -3.464926251 2209 "2,6-DIHYDROXYANTHRAQUINONE" 84-60-6 C14H8O4 240.21746 2.38 quinone Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 -10000 2210 FENPICIONIL 74738-17-3 C11H6Cl2N2 237.08987 3.86 3.48 Other Clc1cccc(c1Cl)-c2c[nH]cc2C#N -1.608272567 2229 TRIAMCINOLONE ACETONIDE 76-25-5 C24H31FO6 434.50947 2.53 2.69 Steroid CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO -5000 2230 "5ALPHA-ANDROSTANE-3,11,17-TRIONE" 1482-70-8 C19H26O3 302.41727 1.21 Steroid CC12CCC(=O)CC1CCC3C4CCC(=O)C4(C)CC(=O)C23 -1.643436984 2231 PREDNISOLONE 50-24-8 C21H28O5 360.45431 1.62 1.4 Steroid CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO -10000 2232 SPIRONOLACTONE 52-01-7 C24H32O4S 416.58424 2.26 3.56 Steroid CC(=O)SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC45CCC(=O)O5)C13 -0.348793787 2233 TRIPHENYLSILANOL 791-31-1 C18H16OSi 276.41362 4.79 Siloxane O[Si](c1ccccc1)(c2ccccc2)c3ccccc3 -2.050922311 2234 METHYL SALICYLATE 119-36-8 C8H8O3 152.15116 2.55 2.6 Other COC(=O)c1ccccc1O -10000 2235 3-CHLOROPHENOL 108-43-0 C6H5ClO 128.55915 2.5 2.16 Phenol Oc1cccc(Cl)c1 -3.171114612 2236 PALMITIC ACID 57-10-3 C16H32O2 256.43224 7.17 6.96 NoRing CCCCCCCCCCCCCCCC(O)=O -10000 2237 "2-ETHYL-1,3-HEXANEDIOL" 94-96-2 C8H18O2 146.23146 1.6 NoRing CCCC(O)C(CC)CO -10000 2238 1-OCTEN-3-OL 3391-86-4 C8H16O 128.21612 2.6 NoRing CCCCCC(O)C=C -10000 2239 SALICYLAMIDE 65-45-2 C7H7NO2 137.13934 1.28 1.03 Other NC(=O)c1ccccc1O -10000 2240 SPERMIDINE 124-20-9 C7H19N3 145.24958 -0.66 NoRing NCCCCNCCCN -10000 2241 "1,2-OCTANEDIOL" 1117-86-8 C8H18O2 146.23146 1.67 NoRing CCCCCCC(O)CO -10000 2242 P-HEPTYLOXYBENZOIC ACID 15872-42-1 C14H20O3 236.3137 4.9 Other CCCCCCCOc1ccc(cc1)C(O)=O -2.743552137 2243 "4-(3,5-DIPHENYLCYCLOHEXYL)PHENOL" 33330-65-3 C24H24O 328.45828 7.6 Phenol Oc1ccc(cc1)C2CC(CC(C2)c3ccccc3)c4ccccc4 -2.274028064 2244 5ALPHA-ANDROSTAN-3BETA-OL 1224-92-6 C19H32O 276.46629 5.12 Steroid CC12CCCC1C3CCC4CC(O)CCC4(C)C3CC2 -0.743552137 2245 "3,4-DIPHENYLTETRAHYDROFURAN" C16H16O 224.30532 4.21 Other C1OCC(C1c2ccccc2)c3ccccc3 -1.975501214 2247 "4-AMINOSALICYLIC ACID, SODIUM SALT DIHYDRATE" 6018-19-5 C7H7NO3 153.13874 0.89 0.98 Other Nc1ccc(C(O)=O)c(O)c1 -10000 2248 "1,1,2-TRIPHENYLPROPANE" 94871-36-0 C21H20 272.39355 6.28 DES CC(C(c1ccccc1)c2ccccc2)c3ccccc3 -10000