Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5072141

Structure

InChI Key UHUSIGIXPSHDGG-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2c3C(=O)c4c(cc(Cl)c(Cl)c4)C(=O)c3c(Nc3ccc(C)cc3)cc2)cc1
InChI
InChI=1S/C28H20Cl2N2O2/c1-15-3-7-17(8-4-15)31-23-11-12-24(32-18-9-5-16(2)6-10-18)26-25(23)27(33)19-13-21(29)22(30)14-20(19)28(26)34/h3-14,31-32H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H20Cl2N2O2
Molecular Weight 486.09
AlogP 7.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 70729-59-8
NORMAN SUSDAT
PubChem 72749
ChemSpider 65587.0