1,1'-(OXYBIS((2-METHYLETHYLENE)OXY))BIS(3-(PERFLUORO-9-METHYLDECYL)PROPAN-2-OL)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30881021

Structure

InChI Key ACVJGNXQTVSKDY-UHFFFAOYSA-N
Smiles CC(OCC(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(C(F)(F)F)(F)C(F)(F)F)COCC(OCC(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(C(F)(F)F)(F)C(F)(F)F)C
InChI
InChI=1S/C34H24F46O5/c1-9(84-7-11(81)3-13(35,36)17(41,42)21(49,50)25(57,58)29(65,66)27(61,62)23(53,54)19(45,46)15(39,31(69,70)71)32(72,73)74)5-83-6-10(2)85-8-12(82)4-14(37,38)18(43,44)22(51,52)26(59,60)30(67,68)28(63,64)24(55,56)20(47,48)16(40,33(75,76)77)34(78,79)80/h9-12,81-82H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24F46O5
Molecular Weight 1386.09
AlogP 15.15
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 30.0
Polar Surface Area 68.15
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 93776-04-6
NORMAN SUSDAT
PubChem 44152445
CONTENTS