Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10182467

Structure

InChI Key JHPMFMSCHNLTQM-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC=C(OC(F)(F)C(F)F)C(=C1)C
InChI
InChI=1/C9H7F4NO3/c1-5-4-6(14(15)16)2-3-7(5)17-9(12,13)8(10)11/h2-4,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8F4NO3
Molecular Weight 253.04
AlogP 3.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 52.37
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 28202-30-4
NORMAN SUSDAT
PubChem 119891