Summary

IMPPAT Phytochemical identifier: IMPHY016632

Phytochemical name: 2,4,5-Trimethylbenzoic acid

Synonymous chemical names:
durylic acid

External chemical identifiers:
CID:10714, ZINC:ZINC000000368526, SureChEMBL:SCHEMBL238021, MolPort-001-759-039

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Chemical structure information

SMILES:
Cc1cc(C(=O)O)c(cc1C)C

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

InChIKey:
QENJZWZWAWWESF-UHFFFAOYSA-N

DeepSMILES:
CcccC=O)O))ccc6C)))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: -0.522

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Chemical structure download