Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M4HBT852YO
EPA CompTox DTXSID10198184

Structure

InChI Key XIHXRRMCNSMUET-UHFFFAOYSA-N
Smiles NC(=NNCCOc1c(Cl)cccc1Cl)N
InChI
InChI=1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl2N4O1
Molecular Weight 262.04
AlogP 1.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 83.16
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 5001-32-1
NORMAN SUSDAT
FDA SRS M4HBT852YO
PubChem 71835
ChemSpider 64857.0