Summary

IMPPAT Phytochemical identifier: IMPHY006061

Phytochemical name: Homogentisic acid

Synonymous chemical names:
2,5-dihydroxyphenylacetic acid, homogentisic acid

External chemical identifiers:
CID:780, ChEBI:44747, ZINC:ZINC000000388428, FDASRS:NP8UE6VF08, SureChEMBL:SCHEMBL155333, MolPort-003-936-134

---

Chemical structure information

SMILES:
OC(=O)Cc1cc(O)ccc1O

InChI:
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

InChIKey:
IGMNYECMUMZDDF-UHFFFAOYSA-N

DeepSMILES:
OC=O)CcccO)ccc6O

Functional groups:
CC(=O)O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylacetic acids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.119

---

Chemical structure download