Molecule ID: 93

IUPAC Name: 3-oxohexanedioic acid

Description: The molecule is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-oxoadipate(2-).

SMILES: O=C(O)CCC(=O)CC(=O)O

SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)

Molecular Properties:
- Polar Surface Area: 91.7 Ų
- LogP: -0.9