Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90558000

Structure

InChI Key FZTRDYSPWWJCOF-UHFFFAOYSA-N
Smiles O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
InChI
InChI=1/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6F13O4P1
Molecular Weight 443.98
AlogP 4.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 66.76
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 57678-01-0
NORMAN SUSDAT
PubChem 14250578
ChemSpider 28290256.0