Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20188990

Structure

InChI Key WJMJWMSWJSACSN-UHFFFAOYSA-N
Smiles Nc1ncc(Br)cc1Br
InChI
InChI=1S/C5H4Br2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Br2N2
Molecular Weight 249.87
AlogP 2.19
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.91
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 35486-42-1
NORMAN SUSDAT
PubChem 98851
ChemSpider 71088.0