Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067920

Structure

InChI Key GVSKMWDMUCOLRO-UHFFFAOYSA-N
Smiles CN(C)CCOCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1c(C)cc(Cl)c(Cl)c1
InChI
InChI=1S/C22H27Cl2N3O3S/c1-16-14-20(23)21(24)15-19(16)22-8-9-27(25-22)17-4-6-18(7-5-17)31(28,29)13-12-30-11-10-26(2)3/h4-7,14-15H,8-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27Cl2N3O3S1
Molecular Weight 483.12
AlogP 4.27
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 62.21
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 35441-18-0
NORMAN SUSDAT
PubChem 118821
ChemSpider 106175.0