1,1'-(OXYBIS((1-METHYLETHYLENE)OXY))BIS(3-(PERFLUORO-11-METHYLDODECYL)PROPAN-2-OL)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70881020

Structure

InChI Key AFHRHKTUTFIHHJ-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)(C(F)(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)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C38H24F54O5/c1-9(5-95-7-11(93)3-13(39,40)17(45,46)21(53,54)25(61,62)29(69,70)33(77,78)31(73,74)27(65,66)23(57,58)19(49,50)15(43,35(81,82)83)36(84,85)86)97-10(2)6-96-8-12(94)4-14(41,42)18(47,48)22(55,56)26(63,64)30(71,72)34(79,80)32(75,76)28(67,68)24(59,60)20(51,52)16(44,37(87,88)89)38(90,91)92/h9-12,93-94H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H24F54O5
Molecular Weight 1586.08
AlogP 17.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 34.0
Polar Surface Area 68.15
Heavy Atoms 97.0

Cross References

Resources Reference
CAS NUMBER 93776-03-5
NORMAN SUSDAT
ChemSpider 21165436.0
CONTENTS