Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20880528

Structure

InChI Key KUDKLDDNJRWOJT-UHFFFAOYSA-N
Smiles C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CO[P](=O)(O)O)O
InChI
InChI=1S/C14H8F23O5P/c15-4(16,1-3(38)2-42-43(39,40)41)6(18,19)8(22,23)10(26,27)12(30,31)11(28,29)9(24,25)7(20,21)5(17,13(32,33)34)14(35,36)37/h3,38H,1-2H2,(H2,39,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8F23O5P1
Molecular Weight 723.97
AlogP 6.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 86.99
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 63295-27-2
NORMAN SUSDAT
PubChem 6454570
ChemSpider 4956881.0