Summary

IMPPAT Phytochemical identifier: IMPHY005674

Phytochemical name: 2-Furylacetone

Synonymous chemical names:
1-(2-furyl)-propan-2-one

External chemical identifiers:
CID:228583, ZINC:ZINC000001583724, FDASRS:SI59VJ54CN, SureChEMBL:SCHEMBL2419208, MolPort-003-749-128

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Chemical structure information

SMILES:
CC(=O)Cc1ccco1

InChI:
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChIKey:
IQOJTGSBENZIOL-UHFFFAOYSA-N

DeepSMILES:
CC=O)Ccccco5

Functional groups:
CC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.221

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Chemical structure download