Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003027

Phytochemical name: 2-Acetylfuran

Synonymous chemical names:
2-furyl methyl ketone, Furan, 2-acetyl, 2-acetylfuran, furan,2-acetyl, 2-acetyl-furan, 2-acet ylfuran, 2-acetylf uran

External chemical identifiers:
CID:CID_14505, ChEBI:CHEBI:59983, ZINC:ZINC000000157401, FDASRS:Q5ZRP80K02, SureChEMBL:SCHEMBL43960, MolPort-000-871-221

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Chemical structure information

SMILES:
CC(=O)c1ccco1

InChI:
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

InChIKey:
IEMMBWWQXVXBEU-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccco5

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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.543

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Chemical structure download