Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070941

Structure

InChI Key LZRSZAAWHRMGRR-UHFFFAOYSA-N
Smiles N#CCCNCCNCCNCCNCCC#N
InChI
InChI=1S/C12H24N6/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h15-18H,1-2,5-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24N6
Molecular Weight 252.21
AlogP -0.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 95.7
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 67990-04-9
NORMAN SUSDAT
PubChem 106299
ChemSpider 95732.0