Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013411

Phytochemical name: Methyl 3-hydroxybenzoate

Synonymous chemical names:
Methyl 3-hydroxybenzoate, methyl 3-hydroxybenzoate

External chemical identifiers:
CID:CID_88068, ChEMBL:CHEMBL2272613, ChEBI:CHEBI:165218, ZINC:ZINC000000388757, FDASRS:569M9G3STJ, SureChEMBL:SCHEMBL67203, MolPort-000-871-994

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Chemical structure information

SMILES:
COC(=O)c1cccc(c1)O

InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3

InChIKey:
YKUCHDXIBAQWSF-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6)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: 0.099

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Chemical structure download