Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70747930

Structure

InChI Key DYPPJKHPJMGHKW-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOC(=O)N=NC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C20H12F26N2O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5-51-7(49)47-48-8(50)52-6-2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-6H2/b48-47+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12F26N2O4
Molecular Weight 838.04
AlogP 10.75
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 77.32
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 462996-01-6
NORMAN SUSDAT
PubChem 71317463
ChemSpider 10156201.0