Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009444

Phytochemical name: 3-Hydroxybenzoic acid

Synonymous chemical names:
m-hydroxybenzoic acid, 3-hydroxybenzoic acid

External chemical identifiers:
CID:CID_7420, ChEMBL:CHEMBL65369, ChEBI:CHEBI:30764, ZINC:ZINC000000388754, FDASRS:2ZFW40OJ7U, SureChEMBL:SCHEMBL40078, MolPort-000-004-309

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Chemical structure information

SMILES:
Oc1cccc(c1)C(=O)O

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

InChIKey:
IJFXRHURBJZNAO-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)C=O)O

Functional groups:
cO, cC(=O)O

Link to spectral information:
MSBNK-GL_Sciences_Inc-GLS00066, MSBNK-Keio_Univ-KO000998, MSBNK-Keio_Univ-KO000999, MSBNK-Keio_Univ-KO001000, MSBNK-Keio_Univ-KO001001, MSBNK-Keio_Univ-KO001002, MSBNK-MetaboLights-ML001351

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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: 0.325

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Chemical structure download