Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30176888

Structure

InChI Key IAHUXRDIKWJXQM-UHFFFAOYSA-N
Smiles O=C1CCC=C1C1CCCC1
InChI
InChI=1S/C10H14O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h6,8H,1-5,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O1
Molecular Weight 150.1
AlogP 2.47
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 22354-35-4
NORMAN SUSDAT
PubChem 89673
ChemSpider 80935.0