Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4J66R95TMJ
EPA CompTox DTXSID4063246

Structure

InChI Key LNWXALCHPJANMJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(CBr)ccc1
InChI
InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)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 3958-57-4
NORMAN SUSDAT
FDA SRS 4J66R95TMJ
PubChem 77568
ChemSpider 69973.0