Summary

IMPPAT Phytochemical identifier: IMPHY009656

Phytochemical name: 2,3,5-Trihydroxybenzoic acid

Synonymous chemical names:
1,3,5-trihydroxy benzoic acid

External chemical identifiers:
CID:134974, ChEMBL:CHEMBL3544545, SureChEMBL:SCHEMBL907550

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Chemical structure information

SMILES:
Oc1cc(O)c(c(c1)C(=O)O)O

InChI:
InChI=1S/C7H6O5/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,8-10H,(H,11,12)

InChIKey:
JOELYYRJYYLNRR-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)C=O)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: 1.162

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Chemical structure download