Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001952

Phytochemical name: 2,4,6-Trihydroxybenzoic acid

Synonymous chemical names:
phloroglucinol carboxylic acid, phloroglucinic acid

External chemical identifiers:
CID:CID_66520, ChEMBL:CHEMBL3747578, ChEBI:CHEBI:165217, ZINC:ZINC000000389778, FDASRS:3NC0UQ5EMR, SureChEMBL:SCHEMBL180437, MolPort-003-939-709

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Chemical structure information

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

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

InChIKey:
IBHWREHFNDMRPR-UHFFFAOYSA-N

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

Functional groups:
cO, cC(=O)O

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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: 1.086

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Chemical structure download