Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UVT6EYC4N3
EPA CompTox DTXSID20160736

Structure

InChI Key DLZVZNAPRCRXEG-UHFFFAOYSA-N
Smiles COC(=O)CCC=O
InChI
InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O3
Molecular Weight 116.05
AlogP 0.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13865-19-5
NORMAN SUSDAT
FDA SRS UVT6EYC4N3
PubChem 83779
ChemSpider 74357.0