Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70893284

Structure

InChI Key KRFXHCMETSLMGI-UHFFFAOYSA-N
Smiles O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C
InChI
InChI=1/C28H30F15N3O8S/c1-14(2)19(47)53-13-16(4)54-21(49)45-18-12-17(9-8-15(18)3)44-20(48)52-11-7-6-10-46(5)55(50,51)28(42,43)26(37,38)24(33,34)22(29,30)23(31,32)25(35,36)27(39,40)41/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,44,48)(H,45,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30F15N3O8S
Molecular Weight 853.15
AlogP 8.0
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 147.32
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 70900-35-5
NORMAN SUSDAT
PubChem 3018049