Summary

IMPPAT Phytochemical identifier: IMPHY010083

Phytochemical name: 4-Hydroxybenzoic acid

Synonymous chemical names:
4-hydroxy benzoic acid, 4-hydroxy-benzoic-acid, 4-hydroxybenzoate, 4-hydroxybenzoic acid, benzoic acid, 4-hydroxy, benzoic acid, p-hydroxy, benzoic acid,4-hydroxy, hydroxy benzoic acid, hydroxybenzoic acid, p-hydroxy benzoic acid, p-hydroxy-benzoic acid, p-hydroxy-benzoic-acid, p-hydroxybenzoic, p-hydroxybenzoic acid, p-hydroxybenzoic acids

External chemical identifiers:
CID:135, ChEMBL:CHEMBL441343, ChEBI:30763, ZINC:ZINC000000332752, FDASRS:JG8Z55Y12H, SureChEMBL:SCHEMBL4110, MolPort-000-871-606

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Chemical structure information

SMILES:
Oc1ccc(cc1)C(=O)O

InChI:
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

InChIKey:
FJKROLUGYXJWQN-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))C=O)O

Functional groups:
cC(=O)O, cO

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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: 0.377

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Chemical structure download