Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066533

Structure

InChI Key CLJIGLPOBRSBNU-UHFFFAOYSA-N
Smiles Brc1cnc[nH]c1=O
InChI
InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Br1N2O1
Molecular Weight 173.94
AlogP 0.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.01
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 19808-30-1
NORMAN SUSDAT
PubChem 88256
ChemSpider 79617.0