Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072843

Structure

InChI Key PICGPEBVZGCYBV-UHFFFAOYSA-N
Smiles CCC=CCC=CCCO
InChI
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,10H,2,5,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O1
Molecular Weight 140.12
AlogP 2.28
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 76649-25-7
NORMAN SUSDAT
PubChem 5365706
ChemSpider 4517663.0