Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6N8JD43WQQ
EPA CompTox DTXSID0063868

Structure

InChI Key BTLKROSJMNFSQZ-UHFFFAOYSA-N
Smiles Cc1cc(Cl)nc(Cl)n1
InChI
InChI=1S/C5H4Cl2N2/c1-3-2-4(6)9-5(7)8-3/h2H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl2N2
Molecular Weight 161.98
AlogP 2.09
Hydrogen Bond Acceptor 2.0
Polar Surface Area 25.78
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 5424-21-5
NORMAN SUSDAT
FDA SRS 6N8JD43WQQ
PubChem 79471
ChemSpider 71784.0