Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071247

Structure

InChI Key BSAIZSQXJWMWFM-UHFFFAOYSA-N
Smiles Nc1ccc(O)c2c1C(=O)c1c(Nc3ccc(Br)cc3Br)ccc(O)c1C2=O
InChI
InChI=1S/C20H12Br2N2O4/c21-8-1-3-11(9(22)7-8)24-12-4-6-14(26)18-16(12)19(27)15-10(23)2-5-13(25)17(15)20(18)28/h1-7,24-26H,23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12Br2N2O4
Molecular Weight 501.92
AlogP 4.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 112.65
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 68213-94-5
NORMAN SUSDAT
PubChem 109753
ChemSpider 98619.0