Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZU5Z3SYA77
EPA CompTox DTXSID70188389

Structure

InChI Key JTINRXZCXXXKMA-UHFFFAOYSA-N
Smiles [O-][N+](=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C6H4F9NO3/c7-3(8,1-2-19-16(17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4F9N1O3
Molecular Weight 309.0
AlogP 3.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 52.37
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 34839-44-6
NORMAN SUSDAT
FDA SRS ZU5Z3SYA77
PubChem 3015716
ChemSpider 21229931.0