Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30162524

Structure

InChI Key HUJMWBOFGAQSMR-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(=CC=C1S)C(F)(F)F
InChI
InChI=1/C7H4F3NO2S/c8-7(9,10)4-1-2-6(14)5(3-4)11(12)13/h1-3,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5F3NO2S
Molecular Weight 222.99
AlogP 2.9
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14371-82-5
NORMAN SUSDAT
PubChem 117418