Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H1U121C642
EPA CompTox DTXSID20213256

Structure

InChI Key GFFYOTUTUOQYLA-UHFFFAOYSA-N
Smiles CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(Cl)nc(Cl)n1
InChI
InChI=1S/C16H27Cl2N5/c1-6-7-8-23(14-20-12(17)19-13(18)21-14)11-9-15(2,3)22-16(4,5)10-11/h11,22H,6-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H27Cl2N5
Molecular Weight 359.16
AlogP 4.09
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 53.94
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 63812-63-5
NORMAN SUSDAT
FDA SRS H1U121C642
PubChem 6454726
ChemSpider 4957034.0