Molecule ID: 76168118

IUPAC Name: 1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate

Description: The molecule is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxo-2,4-heptadienoic acid.

SMILES: CC(=O)C=CC=C([O-])C(=O)O

SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 0.9