Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10233600

Structure

InChI Key SOCIRCCLOXVPNG-UHFFFAOYSA-N
Smiles Oc1c(Oc2ccc(cc2)[N+](=O)[O-])cc(Br)c(Br)c1
InChI
InChI=1S/C12H7Br2NO4/c13-9-5-11(16)12(6-10(9)14)19-8-3-1-7(2-4-8)15(17)18/h1-6,16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Br2N1O4
Molecular Weight 386.87
AlogP 4.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 72.6
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 84604-84-2
NORMAN SUSDAT
PubChem 3020003
ChemSpider 2287022.0