Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20144319

Structure

InChI Key UQHBROJZQLWASU-UHFFFAOYSA-N
Smiles OCCN(CCO)OP(=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)ON(CCO)CCO
InChI
InChI=1S/C19H24F19N2O8P/c20-11(21,1-10-46-49(45,47-39(2-6-41)3-7-42)48-40(4-8-43)5-9-44)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h41-44H,1-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24F19N2O8P1
Molecular Weight 800.1
AlogP 4.58
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 23.0
Polar Surface Area 132.16
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 101896-21-3
NORMAN SUSDAT
PubChem 44152558
ChemSpider 21167829.0