Synonyms
UNII JI9431OS31
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 YFBPRJGDJKVWAH-UHFFFAOYSA-N
Smiles CNC(=O)Oc1cc(C)c(SC)c(C)c1
InChI
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15NO2S
Molecular Weight 225.31
AlogP 3.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 63.63
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Pesticidal activity against Deroceras reticulatum infected oilseed rape assessed as protection against slug damage studied in spring applied during seed dressing at 20 g a.i/kg seed after 2 to 4 weeks relative to untreated control Deroceras reticulatum None
Pesticidal activity against Deroceras reticulatum infected oilseed rape assessed as protection against slug damage studied in autumn applied during seed dressing at 18 g a.i/kg seed after 1 to 4 weeks relative to untreated control Deroceras reticulatum None
Phytotoxicity in Brassica napus (oilseed rape) at 20 g a.i/kg applied during seed dressing after 4 weeks studied in spring (Rvb = 91 +/- 2.8 %) Brassica napus 87.5 %
Phytotoxicity in Brassica napus (oilseed rape) at 18 g a.i/kg applied during seed dressing after 4 weeks studied in autumn (Rvb = 89 +/- 2.9 %) Brassica napus 86.5 %
Contact molluscicidal activity against Theba pisana (white garden snail ) exposed to compound throgh application to surface of snail body inside shell assessed as compound level per snail causing snail mortality after 24 hr Theba pisana 188.68 ug
Inhibition of Frankliniella occidentalis MET (western flower thrips) total esterase activity Frankliniella occidentalis 1980.0 nM
Inhibition of Frankliniella occidentalis ACR (western flower thrips) total esterase activity Frankliniella occidentalis 2710.0 nM
Inhibition of Frankliniella occidentalis FOR (western flower thrips) total esterase activity Frankliniella occidentalis 2930.0 nM
Inhibition of Frankliniella occidentalis MLFOM (western flower thrips) total esterase activity Frankliniella occidentalis 1920.0 nM
Resistance ratio, LC50 for Frankliniella occidentalis MLFOM (western flower thrips) to LC50 for Frankliniella occidentalis MET Frankliniella occidentalis 41.0
Insecticidal activity against Frankliniella occidentalis FOR (western flower thrips) Frankliniella occidentalis 2930.0 nM
Insecticidal activity against Frankliniella occidentalis MET (western flower thrips) Frankliniella occidentalis 620.0 mgAi/L
Insecticidal activity against Frankliniella occidentalis ACR (western flower thrips) Frankliniella occidentalis 2710.0 nM
Insecticidal activity against Frankliniella occidentalis MLFOM (western flower thrips) Frankliniella occidentalis 15.0 mgAi/L

Cross References

Resources Reference
ChEMBL CHEMBL1076495
FDA SRS JI9431OS31
PubChem 16248
SureChEMBL SCHEMBL24740
ZINC ZINC02038975