Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6OVV4Q22O6
EPA CompTox DTXSID5062928

Structure

InChI Key VBCIOOKAKHGVMI-UHFFFAOYSA-N
Smiles CC(=C)CCC(=O)C
InChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O1
Molecular Weight 112.09
AlogP 1.93
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 3240-09-3
NORMAN SUSDAT
FDA SRS 6OVV4Q22O6
PubChem 228604
ChemSpider 198976.0