Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6PFC8ZKY2D
EPA CompTox DTXSID6027763

Structure

InChI Key AZYYQVGBVUCIEO-UHFFFAOYSA-N
Smiles Nc1c(Cl)c(Cl)nc(C#N)c1Cl
InChI
InChI=1S/C6H2Cl3N3/c7-3-2(1-10)12-6(9)4(8)5(3)11/h(H2,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H2Cl3N3
Molecular Weight 220.93
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 62.7
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 14143-60-3
NORMAN SUSDAT
FDA SRS 6PFC8ZKY2D
PubChem 84225
ChemSpider 75982.0