Summary

IMPPAT Phytochemical identifier: IMPHY006545

Phytochemical name: 5-Methylsalicylic acid

Synonymous chemical names:
monogalactosylmonoacy-glycerol

External chemical identifiers:
CID:6973, ChEMBL:CHEMBL1161012, ZINC:ZINC000000388280, FDASRS:6GAI2MTV5V, SureChEMBL:SCHEMBL127149, MolPort-001-766-714

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Chemical structure information

SMILES:
Cc1ccc(c(c1)C(=O)O)O

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

InChIKey:
DLGBEGBHXSAQOC-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C=O)O)))O

Functional groups:
cC(=O)O, 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: -0.088

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Chemical structure download