Summary

IMPPAT Phytochemical identifier: IMPHY006151

Phytochemical name: 2,5-Dimethoxybenzoic acid

Synonymous chemical names:
2,5-dimethoxybenzoic-acid

External chemical identifiers:
CID:76027, ChEMBL:CHEMBL3415517, ZINC:ZINC000000409169, FDASRS:UYB89V8QU7, SureChEMBL:SCHEMBL503802, MolPort-001-760-597

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Chemical structure information

SMILES:
COc1ccc(c(c1)C(=O)O)OC

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

InChIKey:
NYJBTJMNTNCTCP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)C=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: -0.249

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Chemical structure download