Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1WE7149NTC
EPA CompTox DTXSID10172747

Structure

InChI Key HVNXGOPARVAZNX-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(OC(=O)CBr)cc1
InChI
InChI=1S/C8H6BrNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Br1N1O4
Molecular Weight 258.95
AlogP 1.9
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 19199-82-7
NORMAN SUSDAT
FDA SRS 1WE7149NTC
PubChem 100667
ChemSpider 90953.0