Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066304

Structure

InChI Key FKLIVBYKZWBUHT-UHFFFAOYSA-N
Smiles Cc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(C)cc(C)cc3Br)cc2)c(C)c1
InChI
InChI=1S/C30H24Br2N2O2/c1-15-11-17(3)27(21(31)13-15)33-23-9-10-24(34-28-18(4)12-16(2)14-22(28)32)26-25(23)29(35)19-7-5-6-8-20(19)30(26)36/h5-14,33-34H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24Br2N2O2
Molecular Weight 602.02
AlogP 8.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 18038-99-8
NORMAN SUSDAT
PubChem 87424
ChemSpider 78859.0