Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067074

Structure

InChI Key XXFUGAVMGSHTIM-UHFFFAOYSA-N
Smiles Nc1c(Br)cc(O)c2c1C(=O)c1c(C2=O)c(NCc2ccccc2)ccc1O
InChI
InChI=1S/C21H15BrN2O4/c22-11-8-14(26)17-18(19(11)23)21(28)16-13(25)7-6-12(15(16)20(17)27)24-9-10-4-2-1-3-5-10/h1-8,24-26H,9,23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15Br1N2O4
Molecular Weight 438.02
AlogP 3.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 112.65
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 25282-76-2
NORMAN SUSDAT
PubChem 91377
ChemSpider 82511.0