Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KJB3VO906F
EPA CompTox DTXSID0047244

Structure

InChI Key CLYAQFSQLQTVNO-UHFFFAOYSA-N
Smiles OCCCC1CCCCC1
InChI
InChI=1S/C9H18O/c10-8-4-7-9-5-2-1-3-6-9/h9-10H,1-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.34
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1124-63-6
NORMAN SUSDAT
FDA SRS KJB3VO906F
PubChem 70763
ChemSpider 63928.0