Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30144320

Structure

InChI Key SCLANBGRWSJHLY-UHFFFAOYSA-N
Smiles OCCN(CCO)O[P](=O)(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)F)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)F
InChI
InChI=1S/C26H18F38NO6P/c27-9(28,11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)25(59,60)61)1-7-69-72(68,71-65(3-5-66)4-6-67)70-8-2-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(57,58)26(62,63)64/h66-67H,1-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18F38N1O6P1
Molecular Weight 1193.03
AlogP 12.42
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 28.0
Polar Surface Area 88.46
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 101896-22-4
NORMAN SUSDAT
PubChem 44146560
ChemSpider 21167830.0