Summary

IMPPAT Phytochemical identifier: IMPHY012148

Phytochemical name: 2,6-Dimethoxybenzoic acid

Synonymous chemical names:
2,6-dimethoxybenzoic acid

External chemical identifiers:
CID:15109, ChEMBL:CHEMBL488609, ChEBI:89493, ZINC:ZINC000000388567, FDASRS:G6B3P1LO43, SureChEMBL:SCHEMBL149926, MolPort-000-871-582

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Chemical structure information

SMILES:
COc1cccc(c1C(=O)O)OC

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

InChIKey:
MBIZFBDREVRUHY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6C=O)O)))OC

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)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.244

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Chemical structure download