Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20171483

Structure

InChI Key DRZCPHGVEATLFR-UHFFFAOYSA-N
Smiles CCOC(CCC#N)OCC
InChI
InChI=1S/C8H15NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N1O2
Molecular Weight 157.11
AlogP 1.69
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 42.25
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18381-45-8
NORMAN SUSDAT
PubChem 87616
ChemSpider 78859.0