Summary

IMPPAT Phytochemical identifier: IMPHY001979

Phytochemical name: 3,4-Dimethylbenzoic acid

Synonymous chemical names:
3,4-dimethylbenzoic-acid

External chemical identifiers:
CID:12073, ChEBI:64818, ZINC:ZINC000000098166, FDASRS:Z2TCZ088AV, SureChEMBL:SCHEMBL310259, MolPort-001-763-300

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Chemical structure information

SMILES:
OC(=O)c1ccc(c(c1)C)C

InChI:
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)

InChIKey:
OPVAJFQBSDUNQA-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6)C))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: -0.693

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Chemical structure download