Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101005236

Structure

InChI Key JXSQHULMJXTBLU-UHFFFAOYSA-N
Smiles N=1C(=NC(=NC1NC(C)C)NC(C)C)NCC
InChI
InChI=1/C11H22N6/c1-6-12-9-15-10(13-7(2)3)17-11(16-9)14-8(4)5/h7-8H,6H2,1-5H3,(H3,12,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22N6
Molecular Weight 238.19
AlogP 0.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 84.45
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84946-01-0
NORMAN SUSDAT
PubChem 7589309