Summary

IMPPAT Phytochemical identifier: IMPHY013790

Phytochemical name: Methyl 2,4-dihydroxybenzoate

Synonymous chemical names:
2,4-dihydroxybenzoic acid methyl ester, methyl 2,4-dihydroxybenzoate

External chemical identifiers:
CID:16523, ChEMBL:CHEMBL486026, ZINC:ZINC000000080786, FDASRS:XE68BU3OYJ, SureChEMBL:SCHEMBL382883, MolPort-000-525-639

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Chemical structure information

SMILES:
COC(=O)c1ccc(cc1O)O

InChI:
InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3

InChIKey:
IIFCLXHRIYTHPV-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6O)))O

Functional groups:
cC(=O)OC, 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: 0.592

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Chemical structure download