Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60233978

Structure

InChI Key FLRXLJWKNAUVQU-UHFFFAOYSA-N
Smiles CCCCCCN(CCCCCC)c1nc(Cl)nc(Cl)n1
InChI
InChI=1S/C15H26Cl2N4/c1-3-5-7-9-11-21(12-10-8-6-4-2)15-19-13(16)18-14(17)20-15/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26Cl2N4
Molecular Weight 332.15
AlogP 5.15
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 41.91
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 84946-00-9
NORMAN SUSDAT
PubChem 10520613
ChemSpider 8696011.0