Summary

IMPPAT Phytochemical identifier: IMPHY003050

Phytochemical name: Methyl salicylate

Synonymous chemical names:
betula, me-salicylate, methyl 2-hydroxyl-benzoate, methyl salicylate, methyl salicylate, methyl salicylate*, methyl salicylatea, methyl salicylicate, methyl-salicylate, methylsalicylate

External chemical identifiers:
CID:4133, ChEMBL:CHEMBL108545, ChEBI:31832, ZINC:ZINC000000000490, FDASRS:LAV5U5022Y, SureChEMBL:SCHEMBL5312, MolPort-001-783-865

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Chemical structure information

SMILES:
COC(=O)c1ccccc1O

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

InChIKey:
OSWPMRLSEDHDFF-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6O

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: 0.026

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Chemical structure download