Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 93C6BZW2TV
EPA CompTox DTXSID3047219

Structure

InChI Key BSAIUMLZVGUGKX-UHFFFAOYSA-N
Smiles CCCCCCC=CC=O
InChI
InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O
Molecular Weight 140.12
AlogP 2.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2463-53-8
NORMAN SUSDAT
FDA SRS 93C6BZW2TV
PubChem 17166
ChemSpider 16250.0