2,6-dimethyl-1,4-benzoquinone - PubChem Public Chemical Database

2,6-dimethyl-1,4-benzoquinone - Compound Summary (CID 68241)

Table of Contents

Drug and Chemical Information

Safety and Toxicology

Substance Information

Category

Exports

Drug and Chemical Information: (Total:1)

2,6-dimethyl-1,4-benzoquinone

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature

Literature

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BioActivity Results:

Tested in BioAssays: All: 8 Active: 1 Inactive: 7
BioActivity Summary: This Compound

with Similar Compounds

AID: 388 Source: SGCOxCompounds
Compound Screen Assay, Human HPGD

AID: 330 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in CD2F1 (CDF1) 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

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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	5
Exact Mass	136.05243
MonoIsotopic Mass	136.05243
Topological Polar Surface Area	34.1
Heavy Atom Count	10
Formal Charge	0
Complexity	232
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: 2,6-dimethylcyclohexa-2,5-diene-1,4-dione
Canonical SMILES: CC1=CC(=O)C=C(C1=O)C
InChI: InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3

InChIKey: SENUUPBBLQWHMF-UHFFFAOYSA-N

Compound Information:

CID 68241

Create Date: 2005-03-26

Similar Compounds: 98 Links

Similar Conformers: 2238 Links View Conformers