Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 233IZ4495B
EPA CompTox DTXSID0044656

Structure

InChI Key VTHRQKSLPFJQHN-UHFFFAOYSA-N
Smiles N#CCCOCCOCCC#N
InChI
InChI=1S/C8H12N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2O2
Molecular Weight 168.09
AlogP 0.85
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 66.04
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3386-87-6
NORMAN SUSDAT
FDA SRS 233IZ4495B
PubChem 76921
ChemSpider 69372.0