Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002499

Phytochemical name: 2,5-Dihydroxybenzoic acid

Synonymous chemical names:
2,5-dihydroxybenzoic acid, Gentisic acid, 2,5-dihydroxybenzoic-acid, benzoic acid 2,5-dihydroxy, sodium 25-dihydroxybenzoate, benzoic acid,2,5-dihydroxy, gentisic acid

External chemical identifiers:
CID:CID_3469, ChEMBL:CHEMBL1461, ChEBI:CHEBI:17189, ZINC:ZINC000000001507, FDASRS:VP36V95O3T, SureChEMBL:SCHEMBL3690, MolPort-001-508-497

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Chemical structure information

SMILES:
Oc1ccc(c(c1)C(=O)O)O

InChI:
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

InChIKey:
WXTMDXOMEHJXQO-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)C=O)O)))O

Functional groups:
cO, cC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS095209, MSBNK-RIKEN_ReSpect-PS095208, MSBNK-RIKEN_ReSpect-PS095207, MSBNK-RIKEN_ReSpect-PS095201, MSBNK-RIKEN-PR100832, MSBNK-RIKEN-PR100383, MSBNK-Osaka_MCHRI-MCH00017, MSBNK-Osaka_MCHRI-MCH00016, MSBNK-Osaka_MCHRI-MCH00007, MSBNK-Osaka_Univ-OUF00239, MSBNK-Osaka_MCHRI-MCH00002, MSBNK-Keio_Univ-KO000578, MSBNK-Keio_Univ-KO000577, MSBNK-Keio_Univ-KO000576, MSBNK-Keio_Univ-KO000575, MSBNK-Keio_Univ-KO000574, MSBNK-GL_Sciences_Inc-GLS00108, MSBNK-BS-BS003106, MSBNK-BS-BS003105, MSBNK-Osaka_MCHRI-MCH00006

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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: 0.739

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Chemical structure download