Summary

IMPPAT Phytochemical identifier: IMPHY016997

Phytochemical name: 2,5-Dimethylbenzoic acid

Synonymous chemical names:
2,5-dimethyl benzoic acid

External chemical identifiers:
CID:11892, ChEBI:64825, ZINC:ZINC000000157322, FDASRS:RKE5PMK0H6, SureChEMBL:SCHEMBL223101, MolPort-000-678-390

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Chemical structure information

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

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

InChIKey:
XZRHNAFEYMSXRG-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C=O)O)))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: -0.829

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Chemical structure download