Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066600

Structure

InChI Key RGIVHZWXUHEZIP-UHFFFAOYSA-N
Smiles CCC(C)(C)c1ccc(OCC(=O)Nc2c(O)c(Cl)c(C)c(Cl)c2)c(c1)C(C)(C)CC
InChI
InChI=1S/C25H33Cl2NO3/c1-8-24(4,5)16-10-11-20(17(12-16)25(6,7)9-2)31-14-21(29)28-19-13-18(26)15(3)22(27)23(19)30/h10-13,30H,8-9,14H2,1-7H3,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33Cl2N1O3
Molecular Weight 465.18
AlogP 8.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 62.05
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 20364-09-4
NORMAN SUSDAT
PubChem 88509
ChemSpider 79860.0