Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4D7Z892MB3
EPA CompTox DTXSID3024653

Structure

InChI Key SKDNDVDHYMEGNJ-SOFGYWHQSA-N
Smiles [O-][N+](=O)C(=Cc1ccccc1)Br
InChI
InChI=1/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6BrNO2
Molecular Weight 226.96
AlogP 2.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7166-19-0
NORMAN SUSDAT
FDA SRS 4D7Z892MB3