Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10177030

Structure

InChI Key LOFHPLKGPULNQP-UHFFFAOYSA-N
Smiles CC(=C)CCCO
InChI
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h7H,1,3-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1
Molecular Weight 100.09
AlogP 1.34
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 22508-64-1
NORMAN SUSDAT
PubChem 89737
ChemSpider 80996.0