Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40888142

Structure

InChI Key ALXCWDABTQQKAH-UHFFFAOYSA-N
Smiles CCOCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3C(=O)c4ccccc4C(=O)c3c2N)cc1
InChI
InChI=1S/C25H24N2O7S/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 C25H24N2O7S1
Molecular Weight 496.13
AlogP 3.25
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 145.02
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 12236-11-2
NORMAN SUSDAT
PubChem 166283
ChemSpider 145578.0