RAC-O-METHYL-O-ETHYL-O-3,5,6-TRICHLORO-2-PYRIDYL PHOSPHOROTHIOATE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	JVPFGGFTJGNSEM-UHFFFAOYSA-N
Smiles	CCOP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C8H9Cl3NO3PS/c1-3-14-16(17,13-2)15-8-6(10)4-5(9)7(11)12-8/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H9Cl3NO3PS
Molecular Weight	336.56
AlogP	4.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	82.48
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Helicoverpa zea (corn earworm) fed on compound pre-treated cabbage leaves assessed as insect mortality measured after 48 hr by leaf-dipping method	Helicoverpa zea	46.3 ug.mL-1
Insecticidal activity against Chilo suppressalis (rice stem borer) fed on compound pre-treated rice leaves assessed as insect mortality measured after 3 days by leaf-dipping method	Chilo suppressalis	0.27 ug.mL-1
Insecticidal activity against Cnaphalocrocis medinalis fed on compound pre-treated corn leaves assessed as insect mortality measured after 3 days by leaf-dipping method	Cnaphalocrocis medinalis	1.06 ug.mL-1
Toxicity in Rattus norvegicus Sprague-Dawley (rat) assessed as mortality measured after 24 hr administered orally through force feeding method	Rattus norvegicus	147.0 mg.kg-1
Insecticidal activity against Helicoverpa zea (corn earworm) fed on compound pre-treated cabbage leaves assessed as insect mortality measured after 24 hr by leaf-dipping method	Helicoverpa zea	94.4 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2272008
PubChem	76334247

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).