Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70893305

Structure

InChI Key XNKYZUYJMBXTGL-UPHRSURJSA-N
Smiles O=C(O)C=CC(=O)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1/C15H10F17NO4/c16-8(17,3-5(34)4-33-6(35)1-2-7(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-2,5,34H,3-4H2,(H,33,35)(H,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10F17NO4
Molecular Weight 591.03
AlogP 5.34
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 90.12
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 97259-81-9
NORMAN SUSDAT
PubChem 6433056