1,1'-(OXYBIS((1-METHYLETHYLENE)OXY))BIS(3-(PERFLUORODODECYL)PROPAN-2-OL)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40881017

Structure

InChI Key PXYNEDUJSONOLW-UHFFFAOYSA-N
Smiles CC(COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)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)OC(C)COCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)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
InChI
InChI=1S/C36H24F50O5/c1-9(5-89-7-11(87)3-13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)31(73,74)33(77,78)35(81,82)83)91-10(2)6-90-8-12(88)4-14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(67,68)30(71,72)32(75,76)34(79,80)36(84,85)86/h9-12,87-88H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H24F50O5
Molecular Weight 1486.08
AlogP 16.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 34.0
Polar Surface Area 68.15
Heavy Atoms 91.0

Cross References

Resources Reference
CAS NUMBER 93776-00-2
NORMAN SUSDAT
ChemSpider 21165434.0
CONTENTS