Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZLK5NST4AV
EPA CompTox DTXSID70199293

Structure

InChI Key RBCSSAWYWYRREH-UHFFFAOYSA-N
Smiles CCCOCCC#N
InChI
InChI=1S/C6H11NO/c1-2-5-8-6-3-4-7/h2-3,5-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N1O1
Molecular Weight 113.08
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 33.02
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 51299-82-2
NORMAN SUSDAT
FDA SRS ZLK5NST4AV
PubChem 94781
ChemSpider 85517.0