Summary

IMPPAT Phytochemical identifier: IMPHY006695

Phytochemical name: 3,4-Dimethoxybenzoic acid

Synonymous chemical names:
3,4-dimethoxy-benzoic-acid, 3,4-dimethoxybenzoic acid, veratric acid

External chemical identifiers:
CID:7121, ChEMBL:CHEMBL118903, ChEBI:296881, ZINC:ZINC000000392017, FDASRS:1YY04E7RR4, SureChEMBL:SCHEMBL114848, MolPort-000-871-567

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C(=O)O

InChI:
InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)

InChIKey:
DAUAQNGYDSHRET-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))C=O)O

Functional groups:
cC(=O)O, cOC

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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), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.033

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Chemical structure download