Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071414

Structure

InChI Key MRXUUSCOXDLUQQ-UHFFFAOYSA-N
Smiles NCCNCCNCCNCCNCCC#N
InChI
InChI=1S/C11H26N6/c12-2-1-4-14-6-8-16-10-11-17-9-7-15-5-3-13/h14-17H,1,3-11,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H26N6
Molecular Weight 242.22
AlogP -1.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 97.93
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68310-65-6
NORMAN SUSDAT
PubChem 110028
ChemSpider 98822.0