Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3FB72HW3BT
EPA CompTox DTXSID00179083

Structure

InChI Key PUMCQAGLTAGULO-UHFFFAOYSA-N
Smiles CCC#CC(=O)OC
InChI
InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O2
Molecular Weight 112.05
AlogP 0.57
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 24342-04-9
NORMAN SUSDAT
FDA SRS 3FB72HW3BT
PubChem 90470
ChemSpider 81682.0