1,1'-(OXYBIS(PROPYLENEOXY))BIS(3-(PERFLUORO-7-METHYLOCTYL)PROPAN-2-OL)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90881022

Structure

InChI Key QIWKDYIRAPMRPM-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)(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)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C30H24F38O5/c1-9(5-71-7-11(69)3-13(31,32)17(37,38)21(45,46)25(53,54)23(49,50)19(41,42)15(35,27(57,58)59)28(60,61)62)73-10(2)6-72-8-12(70)4-14(33,34)18(39,40)22(47,48)26(55,56)24(51,52)20(43,44)16(36,29(63,64)65)30(66,67)68/h9-12,69-70H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24F38O5
Molecular Weight 1186.1
AlogP 12.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 26.0
Polar Surface Area 68.15
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 93776-05-7
NORMAN SUSDAT
PubChem 44147506
ChemSpider 21165437.0
CONTENTS