Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4066333

Structure

InChI Key YDXQPTHHAPCTPP-UHFFFAOYSA-N
Smiles CCCC/C=C/CCO
InChI
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O1
Molecular Weight 128.12
AlogP 2.12
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 18185-81-4
NORMAN SUSDAT
PubChem 28937
ChemSpider 26917.0