Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10182068

Structure

InChI Key NVBGNJFLYDTGTN-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(ccc1Br)c1ccccc1
InChI
InChI=1S/C12H8BrNO2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Br1N1O2
Molecular Weight 276.97
AlogP 4.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 27701-66-2
NORMAN SUSDAT
PubChem 119705
ChemSpider 106880.0