Summary

IMPPAT Phytochemical identifier: IMPHY007036

Phytochemical name: 1-(2-Furyl)propane-1,2-dione

Synonymous chemical names:
1-(2-furanyl)-propane-1,2-dione

External chemical identifiers:
CID:74038, ChEBI:173576, FDASRS:LLT7R6QD5B, SureChEMBL:SCHEMBL11538258

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Chemical structure information

SMILES:
CC(=O)C(=O)c1ccco1

InChI:
InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

InChIKey:
JXZJRYDTSDCGLO-UHFFFAOYSA-N

DeepSMILES:
CC=O)C=O)cccco5

Functional groups:
cC(=O)C(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-Likeness score: -0.633

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Chemical structure download