Summary

IMPPAT Phytochemical identifier: IMPHY001454

Phytochemical name: 2,4-Dihydroxybenzoic acid

Synonymous chemical names:
2,4-dihydroxy benzoic acid, 2,4-dihydroxybenzoic acid, 2,4-dihydroxybenzoic-acid, beta-resorcylic acid

External chemical identifiers:
CID:1491, ChEMBL:CHEMBL328910, ZINC:ZINC000000388544, FDASRS:LU39SC9JYL, SureChEMBL:SCHEMBL28080, MolPort-046-853-212

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Chemical structure information

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

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

InChIKey:
UIAFKZKHHVMJGS-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)O))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: 0.746

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Chemical structure download