Molecule ID: 10667

IUPAC Name: naphthalene-1,2-dione

Description: The molecule is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.

SMILES: O=C1C=Cc2ccccc2C1=O

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

InChI: InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H

Molecular Properties:
- Polar Surface Area: 34.1 Ų
- LogP: 1.5