Summary

IMPPAT Phytochemical identifier: IMPHY016730

Phytochemical name: 2,4,6-Trimethylbenzoic acid

Synonymous chemical names:
mesitoic acid

External chemical identifiers:
CID:10194, ChEMBL:CHEMBL3185447, ChEBI:64830, ZINC:ZINC000000159788, FDASRS:4PU2HG6787, SureChEMBL:SCHEMBL21870, MolPort-001-763-304

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Chemical structure information

SMILES:
OC(=O)c1c(C)cc(cc1C)C

InChI:
InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)

InChIKey:
FFFIRKXTFQCCKJ-UHFFFAOYSA-N

DeepSMILES:
OC=O)ccC)cccc6C)))C

Functional groups:
cC(=O)O

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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: 0.027

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Chemical structure download