Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069337

Structure

InChI Key YCNGUBLHXKRMKK-UHFFFAOYSA-N
Smiles CCCCN(CCOC(=O)Nc1cc(Cl)c(Cl)cc1)c1ccc(C=C(C#N)C#N)c(C)c1
InChI
InChI=1S/C24H24Cl2N4O2/c1-3-4-9-30(21-7-5-19(17(2)12-21)13-18(15-27)16-28)10-11-32-24(31)29-20-6-8-22(25)23(26)14-20/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,29,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24Cl2N4O2
Molecular Weight 470.13
AlogP 6.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 92.64
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 59583-77-6
NORMAN SUSDAT
PubChem 101085
ChemSpider 91328.0