Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20880604

Structure

InChI Key XCLCXQRFYCAXDN-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)C(F)(F)F)C1=CC(N([H])C(=O)OC(C)COC(=O)C(C)=C)=C(C)C=C1
InChI
InChI=1S/C26H28F13N3O8S/c1-6-42(51(46,47)26(38,39)24(33,34)22(29,30)21(27,28)23(31,32)25(35,36)37)9-10-48-19(44)40-16-8-7-14(4)17(11-16)41-20(45)50-15(5)12-49-18(43)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,40,44)(H,41,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28F13N3O8S1
Molecular Weight 789.14
AlogP 6.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 147.32
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 68298-74-8
NORMAN SUSDAT
PubChem 3017842
ChemSpider 2285493.0