CID 10688 - PubChem Public Chemical Database

Compound Summary (CID 10688)

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Drug and Chemical Information

Safety and Toxicology

Substance Information

Category

Exports

Drug and Chemical Information: (Total:1)

2,3-dimethyl-2,5-cyclohexadiene-1,4 dione

Safety and Toxicology

TOXLINE - Citations to the toxicological literature

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BioActivity Results:

Tested in BioAssays: All: 7 Inactive: 7
BioActivity Summary: This Compound

with Similar Compounds

AID: 248 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intraperitoneal) in B6D2F1 (BDF1) mice

AID: 175 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain

AID: 167 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the bub3 strain

AID: 165 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the cln2 rad14 strain

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Properties Computed from Structure:

Molecular Weight	136.14792 [g/mol]
Molecular Formula	C₈H₈O₂
XLogP3	1.2
H-Bond Donor	0
H-Bond Acceptor	2
Rotatable Bond Count	0
Tautomer Count	3
Exact Mass	136.05243
MonoIsotopic Mass	136.05243
Topological Polar Surface Area	34.1
Heavy Atom Count	10
Formal Charge	0
Complexity	230
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 2,3-dimethylcyclohexa-2,5-diene-1,4-dione
Canonical SMILES: CC1=C(C(=O)C=CC1=O)C
InChI: InChI=1S/C8H8O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,1-2H3

InChIKey: AIACLXROWHONEE-UHFFFAOYSA-N

Compound Information:

CID 10688

Create Date: 2005-03-26

Related Compounds:

Same, Connectivity: 3 Links

Similar Compounds: 56 Links

Similar Conformers: 2172 Links View Conformers