Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4HK400G5UO
EPA CompTox DTXSID2058758

Structure

InChI Key LQLQRFGHAALLLE-UHFFFAOYSA-N
Smiles Brc1c[nH]c(=O)[nH]c1=O
InChI
InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Br1N2O2
Molecular Weight 189.94
AlogP 0.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 66.24
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 51-20-7
NORMAN SUSDAT
FDA SRS 4HK400G5UO
PubChem 5802
ChemSpider 5597.0