Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30880599

Structure

InChI Key WUGSPVXFVQZHFC-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)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/C28H28F17N3O8S/c1-6-48(9-10-54-19(50)46-16-8-7-14(4)17(11-16)47-20(51)56-15(5)12-55-18(49)13(2)3)57(52,53)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,46,50)(H,47,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28F17N3O8S1
Molecular Weight 889.13
AlogP 8.25
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 147.32
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 68298-72-6
NORMAN SUSDAT
PubChem 3017840
ChemSpider 2285491.0