Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071953

Structure

InChI Key PUQQCLQURHMROM-ZHACJKMWSA-N
Smiles C1=CC(=CC=C1[S](=O)(=O)N(CCO[P](=O)(O)O)C)OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H13F19NO7PS/c1-39(6-7-45-47(40,41)42)48(43,44)9-4-2-8(3-5-9)46-11(14(23,24)25)10(13(20,21)22)12(17(30,31)32,15(26,27)18(33,34)35)16(28,29)19(36,37)38/h2-5H,6-7H2,1H3,(H2,40,41,42)/b11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13F19N1O7P1S1
Molecular Weight 790.98
AlogP 7.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 113.37
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 69013-34-9
NORMAN SUSDAT
PubChem 3034923
ChemSpider 2299288.0