Molecule ID: 105020

IUPAC Name: benzo[a]pyrene-7,8-dione

Description: The molecule is an o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has a role as a xenobiotic metabolite and a genotoxin. It is a member of pyrenes and a member of orthoquinones. It derives from a benzo[a]pyrene-cis-7,8-dihydrodiol. It derives from a hydride of a benzo[a]pyrene.

SMILES: O=c1ccc2c(cc3ccc4cccc5ccc2c3c45)c1=O

SELFIES: [O][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O]

InChI: InChI=1S/C20H10O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10H

Molecular Properties:
- Polar Surface Area: 34.1 Ų
- LogP: 4.6