Summary

IMPPAT Phytochemical identifier: IMPHY013814

Phytochemical name: 2',4',6'-Trihydroxyacetophenone

Synonymous chemical names:
phloracetophenone, phloroacetophenone

External chemical identifiers:
CID:68073, ChEMBL:CHEMBL452477, ChEBI:64344, ZINC:ZINC000000157773, FDASRS:8L7XD8830T, SureChEMBL:SCHEMBL105416, MolPort-001-739-526

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Chemical structure information

SMILES:
CC(=O)c1c(O)cc(cc1O)O

InChI:
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3

InChIKey:
XLEYFDVVXLMULC-UHFFFAOYSA-N

DeepSMILES:
CC=O)ccO)cccc6O)))O

Functional groups:
cC(C)=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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 1.034

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Chemical structure download