BIS((PERFLUORO-15-METHYLHEXADECYL)ETHYL) HYDROGEN PHOSPHATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60881054

Structure

InChI Key QHIGFJQLSNDTTI-UHFFFAOYSA-N
Smiles C(O[P](OCCC(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)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(=O)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)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C38H9F70O4P/c39-5(40,9(45,46)13(53,54)17(61,62)21(69,70)25(77,78)29(85,86)33(93,94)31(89,90)27(81,82)23(73,74)19(65,66)15(57,58)11(49,50)7(43,35(97,98)99)36(100,101)102)1-3-111-113(109,110)112-4-2-6(41,42)10(47,48)14(55,56)18(63,64)22(71,72)26(79,80)30(87,88)34(95,96)32(91,92)28(83,84)24(75,76)20(67,68)16(59,60)12(51,52)8(44,37(103,104)105)38(106,107)108/h1-4H2,(H,109,110)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H9F70O4P1
Molecular Weight 1889.91
AlogP 23.35
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 36.0
Polar Surface Area 55.76
Heavy Atoms 113.0

Cross References

Resources Reference
CAS NUMBER 93776-19-3
NORMAN SUSDAT
PubChem 3022269
ChemSpider 2288824.0
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