Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70182468

Structure

InChI Key NZPNQVWBJNSDMV-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=CC1OC(F)(F)C(F)F
InChI
InChI=1/C8H5F4NO3/c9-7(10)8(11,12)16-6-4-2-1-3-5(6)13(14)15/h1-4,7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6F4NO3
Molecular Weight 239.02
AlogP 2.83
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 52.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 28202-31-5
NORMAN SUSDAT
PubChem 119892