Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30233602

Structure

InChI Key RJPFFSWADWMPCT-UHFFFAOYSA-N
Smiles COc1c(Oc2ccc(cc2)[N+](=O)[O-])cc(Br)c(Br)c1
InChI
InChI=1S/C13H9Br2NO4/c1-19-12-6-10(14)11(15)7-13(12)20-9-4-2-8(3-5-9)16(17)18/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Br2N1O4
Molecular Weight 400.89
AlogP 4.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 61.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 84604-86-4
NORMAN SUSDAT
PubChem 3020005
ChemSpider 2287024.0