Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018122

Phytochemical name: 3',5'-Dihydroxyacetophenone

Synonymous chemical names:
3',5'-Dihydroxyacetophenone

External chemical identifiers:
CID:CID_103993, ChEMBL:CHEMBL507042, ZINC:ZINC000002242686, FDASRS:KP7R433NNR, SureChEMBL:SCHEMBL96189, Molport-000-154-543

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Chemical structure information

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

InChI:
InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3

InChIKey:
WQXWIKCZNIGMAP-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccO)ccc6)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: 0.712

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Chemical structure download