Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GDU02T8LKV
EPA CompTox DTXSID60196019

Structure

InChI Key AQGNVWRYTKPRMR-UHFFFAOYSA-N
Smiles NCCNCCNCCNCCNCCNCCN
InChI
InChI=1S/C12H33N7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h15-19H,1-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H33N7
Molecular Weight 275.28
AlogP -3.15
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 16.0
Polar Surface Area 112.19
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 4403-32-1
NORMAN SUSDAT
FDA SRS GDU02T8LKV
PubChem 78117
ChemSpider 70494.0