Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8ZBM4Q2QH7
EPA CompTox DTXSID9060994

Structure

InChI Key HASNVACCRLSDMU-UHFFFAOYSA-N
Smiles CC(=C(C)CCC(=O)C)C
InChI
InChI=1S/C9H16O/c1-7(2)8(3)5-6-9(4)10/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O1
Molecular Weight 140.12
AlogP 2.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 687-68-3
NORMAN SUSDAT
FDA SRS 8ZBM4Q2QH7
PubChem 69641
ChemSpider 62842.0