Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30196743

Structure

InChI Key OYKIUUFGGBFAKC-UHFFFAOYSA-N
Smiles NNC(=O)c1c(O)c(Br)cc(Br)c1
InChI
InChI=1S/C7H6Br2N2O2/c8-3-1-4(7(13)11-10)6(12)5(9)2-3/h1-2,12H,10H2,(H,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br2N2O2
Molecular Weight 307.88
AlogP 2.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 78.84
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 46155-70-8
NORMAN SUSDAT
PubChem 2781063
ChemSpider 2061251.0