Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QCHRSPCHUE
EPA CompTox DTXSID7049392

Structure

InChI Key VOLRSQPSJGXRNJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(CBr)cc1
InChI
InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1N1O2
Molecular Weight 214.96
AlogP 2.49
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 100-11-8
NORMAN SUSDAT
FDA SRS QCHRSPCHUE
PubChem 66011
ChemSpider 59402.0