Summary

IMPPAT Phytochemical identifier: IMPHY001982

Phytochemical name: 4-Ethoxybenzoic acid

Synonymous chemical names:
4-ethoxy-benzoic acid

External chemical identifiers:
CID:12093, ChEMBL:CHEMBL324769, ZINC:ZINC000000120469, FDASRS:TZR23XEQ7W, SureChEMBL:SCHEMBL177390, MolPort-000-651-932

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Chemical structure information

SMILES:
CCOc1ccc(cc1)C(=O)O

InChI:
InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChIKey:
SHSGDXCJYVZFTP-UHFFFAOYSA-N

DeepSMILES:
CCOcccccc6))C=O)O

Functional groups:
cC(=O)O, cOC

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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: -0.653

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Chemical structure download