Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068681

Structure

InChI Key ROMDDSWHQOFEBB-UHFFFAOYSA-N
Smiles Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccc(Br)cc3Br)c1C2=O
InChI
InChI=1S/C20H12Br2N2O4/c21-8-1-3-11(9(22)7-8)24-12-4-6-14(26)18-16(12)20(28)17-13(25)5-2-10(23)15(17)19(18)27/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 51889-17-9
NORMAN SUSDAT
PubChem 104002
ChemSpider 93895.0