Molecule ID: 85782

IUPAC Name: 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

Description: The molecule is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a human metabolite and a mouse metabolite. It is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.

SMILES: O=C(O)C(O)c1ccc(O)c(O)c1

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

InChI: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: -0.6