Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JKYLDTTWQQEIHX-UHFFFAOYSA-N
Smiles CCCCCCSCC(=O)C(F)(F)F
InChI
InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15F3OS
Molecular Weight 228.28
AlogP 3.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 42.37
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis Sus scrofa 54.3 nM
Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis Rattus norvegicus 54.6 nM
Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolated from fifth-intsar larval stage using [3H]JH 3 as substrate incubated for 10 min prior to substrate addition measured after 15 min by liquid scintillation counting Trichoplusia ni 31.0 nM
Inhibition of juvenile hormone esterase None 30.9 nM

Cross References

Resources Reference
ChEMBL CHEMBL440542
PubChem 10013998