Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071335

Structure

InChI Key MBBKLLKQAYFPGR-UHFFFAOYSA-N
Smiles Cc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(Br)cc(C)cc3Br)cc2)c(Br)c1
InChI
InChI=1S/C28H18Br4N2O2/c1-13-9-17(29)25(18(30)10-13)33-21-7-8-22(34-26-19(31)11-14(2)12-20(26)32)24-23(21)27(35)15-5-3-4-6-16(15)28(24)36/h3-12,33-34H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H18Br4N2O2
Molecular Weight 729.81
AlogP 9.62
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 68239-76-9
NORMAN SUSDAT
PubChem 109922
ChemSpider 98744.0