Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20195583

Structure

InChI Key CXJKOOUMPLYFMK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(C(=O)c2ccccc2)c1Br
InChI
InChI=1S/C13H8BrNO3/c14-12-10(7-4-8-11(12)15(17)18)13(16)9-5-2-1-3-6-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Br1N1O3
Molecular Weight 304.97
AlogP 3.59
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 42959-99-9
NORMAN SUSDAT
PubChem 3016398
ChemSpider 2284346.0