Summary

IMPPAT Phytochemical identifier: IMPHY000547

Phytochemical name: Gallacetophenone

Synonymous chemical names:
2-hydroxy-3',4'-dihydroxyacetophenone

External chemical identifiers:
CID:10706, ChEMBL:CHEMBL242540, ZINC:ZINC000000156821, FDASRS:C70E921C4P, SureChEMBL:SCHEMBL105704, MolPort-000-482-961

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Chemical structure information

SMILES:
CC(=O)c1ccc(c(c1O)O)O

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

InChIKey:
XIROXSOOOAZHLL-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6O))O))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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.864

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Chemical structure download