Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40884684

Structure

InChI Key OSVDRMKFBHBNHF-UHFFFAOYSA-N
Smiles N#CC(NCCNCCN)C
InChI
InChI=1/C7H16N4/c1-7(6-9)11-5-4-10-3-2-8/h7,10-11H,2-5,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16N4
Molecular Weight 156.14
AlogP -0.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 73.87
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 41240-18-0
NORMAN SUSDAT
PubChem 170479