Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4064630

Structure

InChI Key FIQUJBRQBIUISO-UHFFFAOYSA-N
Smiles Clc1ccccc1N=Nc1ccccc1Cl
InChI
InChI=1S/C12H8Cl2N2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H/b16-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl2N2
Molecular Weight 250.01
AlogP 5.41
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 24.72
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 7334-33-0
NORMAN SUSDAT
PubChem 23750
ChemSpider 21172672.0