Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072918

Structure

InChI Key GLYMDZLRMMXZRM-UHFFFAOYSA-N
Smiles CCOCCCNS(=O)(=O)c1ccc(Sc2c(N)c3c(c(O)c2)C(=O)c2ccccc2C3=O)cc1
InChI
InChI=1S/C25H24N2O6S2/c1-2-33-13-5-12-27-35(31,32)16-10-8-15(9-11-16)34-20-14-19(28)21-22(23(20)26)25(30)18-7-4-3-6-17(18)24(21)29/h3-4,6-11,14,27-28H,2,5,12-13,26H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N2O6S2
Molecular Weight 512.11
AlogP 3.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 135.79
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 85392-23-0
NORMAN SUSDAT
PubChem 163458
ChemSpider 143396.0