Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K52B5HA2KK
EPA CompTox DTXSID10229109

Structure

InChI Key COFNCCWGWXFACE-UHFFFAOYSA-N
Smiles Nc1c(Cl)cc(cc1Cl)C#N
InChI
InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2N2
Molecular Weight 185.98
AlogP 2.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.81
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 78473-00-4
NORMAN SUSDAT
FDA SRS K52B5HA2KK
PubChem 522706
ChemSpider 455957.0