Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066051

Structure

InChI Key PJDOECJDCGNWBG-UHFFFAOYSA-N
Smiles CCC/C=C/1CCCC1=O
InChI
InChI=1S/C9H14O/c1-2-3-5-8-6-4-7-9(8)10/h5H,2-4,6-7H2,1H3/b8-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O1
Molecular Weight 138.1
AlogP 2.47
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 16424-32-1
NORMAN SUSDAT
PubChem 85999
ChemSpider 77580.0