Summary

IMPPAT Phytochemical identifier: IMPHY003280

Phytochemical name: 1-(3,4,5-Trihydroxyphenyl)ethanone

Synonymous chemical names:
345-trihydroxyacetophenone

External chemical identifiers:
CID:36586, ChEMBL:CHEMBL228050, ZINC:ZINC000002009969, SureChEMBL:SCHEMBL96069, MolPort-039-322-891

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Chemical structure information

SMILES:
CC(=O)c1cc(O)c(c(c1)O)O

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

InChIKey:
IBKQQKPQRYUGBJ-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccO)ccc6)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: 0.902

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Chemical structure download