Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90885984

Structure

InChI Key SGJYMNDTJKWWFN-UHFFFAOYSA-N
Smiles O=C1N=CNC(=O)C1Br
InChI
InChI=1/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3BrN2O2
Molecular Weight 189.94
AlogP 0.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 62.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 52176-13-3
NORMAN SUSDAT