Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NU03440G5D
EPA CompTox DTXSID5027271

Structure

InChI Key WGXGAUQEMYSVJM-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCC#N
InChI
InChI=1S/C16H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H31N1
Molecular Weight 237.25
AlogP 5.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 23.79
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 629-79-8
NORMAN SUSDAT
FDA SRS NU03440G5D
PubChem 69424