Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID401005328

Structure

InChI Key XCKKOBMMDBZIKZ-UHFFFAOYSA-N
Smiles Cl.Cl.BrC=1C=C(Br)C(N)=C(N)C1
InChI
InChI=1/C6H6Br2N2.2ClH/c7-3-1-4(8)6(10)5(9)2-3;;/h1-2H,9-10H2;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Br2N2
Molecular Weight 335.84
AlogP 3.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.04
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85005-68-1
NORMAN SUSDAT
PubChem 101451