Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066758

Structure

InChI Key NSSALFVIQPAIQK-UHFFFAOYSA-N
Smiles CCCCCC/C=C/CO
InChI
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.51
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 22104-79-6
NORMAN SUSDAT
PubChem 61896
ChemSpider 55757.0