Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80880605

Structure

InChI Key OBPWLOPGKWGMTO-UHFFFAOYSA-N
Smiles [H]N(C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1
InChI
InChI=1S/C25H28F11N3O8S/c1-6-39(48(43,44)25(35,36)23(30,31)21(26,27)22(28,29)24(32,33)34)9-10-45-19(41)37-16-8-7-14(4)17(11-16)38-20(42)47-15(5)12-46-18(40)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,37,41)(H,38,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28F11N3O8S1
Molecular Weight 739.14
AlogP 6.34
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 147.32
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 68298-75-9
NORMAN SUSDAT
PubChem 109281
ChemSpider 95126.0