Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000259

Phytochemical name: 4-Hydroxybenzoic acid

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

External chemical identifiers:
CID:CID_135, ChEMBL:CHEMBL441343, ChEBI: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:
cO, cC(=O)O

Link to spectral information:
MSBNK-Keio_Univ-KO000965, MSBNK-Keio_Univ-KO000964, MSBNK-Keio_Univ-KO000963, MSBNK-Eawag-EQ01193558, MSBNK-Eawag-EQ01193559, MSBNK-Keio_Univ-KO000966, MSBNK-GL_Sciences_Inc-GLS00140, MSBNK-Keio_Univ-KO000967, MSBNK-RIKEN_ReSpect-PS032107, MSBNK-Osaka_Univ-OUF00425, MSBNK-RIKEN-PR100187, MSBNK-RIKEN-PR100417, MSBNK-RIKEN-PR100596, MSBNK-RIKEN_ReSpect-PS032108, MSBNK-RIKEN_ReSpect-PS104007, MSBNK-RIKEN_ReSpect-PS104008, MSBNK-MetaboLights-ML001751, MSBNK-Eawag-EQ01193557, MSBNK-Eawag-EQ01193555, MSBNK-Eawag-EQ01193554, MSBNK-Eawag-EQ01193556, MSBNK-BGC_Munich-RP011901, MSBNK-BGC_Munich-RP011902, MSBNK-BGC_Munich-RP011903, MSBNK-Eawag-EQ01193501, MSBNK-Eawag-EQ01193502, MSBNK-Eawag-EQ01193504, MSBNK-Eawag-EQ01193503, MSBNK-Eawag-EQ01193506, MSBNK-Eawag-EQ01193507, MSBNK-Eawag-EQ01193508, MSBNK-Eawag-EQ01193509, MSBNK-Eawag-EQ01193551, MSBNK-Eawag-EQ01193552, MSBNK-Eawag-EQ01193553, MSBNK-Eawag-EQ01193505

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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