Molecule ID: 999

IUPAC Name: 2-phenylacetic acid

Description: The molecule is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.

SMILES: O=C(O)Cc1ccccc1

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

InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 1.4