Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066999

Structure

InChI Key NLQGPXRZRKLYEC-UHFFFAOYSA-N
Smiles Oc1cc(Br)c(Br)cc1C(=O)Nc1ccccc1
InChI
InChI=1S/C13H9Br2NO2/c14-10-6-9(12(17)7-11(10)15)13(18)16-8-4-2-1-3-5-8/h1-7,17H,(H,16,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Br2N1O2
Molecular Weight 368.9
AlogP 4.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.82
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 24556-64-7
NORMAN SUSDAT
PubChem 90538
ChemSpider 81745.0