Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4WN5NGB7KX
EPA CompTox DTXSID90881229

Structure

InChI Key LABTWGUMFABVFG-UHFFFAOYSA-N
Smiles C/C=CC(=O)C
InChI
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O1
Molecular Weight 84.06
AlogP 1.15
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 3102-33-8
NORMAN SUSDAT
FDA SRS 4WN5NGB7KX
PubChem 12248
ChemSpider 11747.0