Summary

IMPPAT Phytochemical identifier: IMPHY001958

Phytochemical name: 2,3,4-Trihydroxybenzoic acid

Synonymous chemical names:
2,3,4-trihydroxy-benzoic-acid, 2,3,4-trihydroxybenzoic acid

External chemical identifiers:
CID:11874, ChEMBL:CHEMBL220779, ChEBI:88714, ZINC:ZINC000000391975, FDASRS:AD1ID2JF5O, SureChEMBL:SCHEMBL77708, MolPort-000-928-153

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Chemical structure information

SMILES:
OC(=O)c1ccc(c(c1O)O)O

InChI:
InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)

InChIKey:
BRRSNXCXLSVPFC-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6O))O))O

Functional groups:
cC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.962

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Chemical structure download