Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 210UM0F8JP
EPA CompTox DTXSID7062089

Structure

InChI Key PTVSRINJXWDIKP-UHFFFAOYSA-N
Smiles CCOC(=O)CCC=C
InChI
InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1968-40-7
NORMAN SUSDAT
FDA SRS 210UM0F8JP
PubChem 74786
ChemSpider 67356.0