DIMETHOATE

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Search structure


UNII	W6U08B045O
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	MCWXGJITAZMZEV-UHFFFAOYSA-N
Smiles	CNC(=O)CSP(=S)(OC)OC
InChI	InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H12NO3PS2
Molecular Weight	229.26
AlogP	0.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	114.76
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity	Reference
Resistance index, ratio of LC50 for organophosphate-resistant clone of Schizaphis graminum OR2 adult or last-instar nymphs to LC50 for organophosphate-susceptible clone of Schizaphis graminum OSS adult or last-instar nymphs	Schizaphis graminum	16.9
Resistance index, ratio of LC50 for organophosphate-resistant clone of Schizaphis graminum OR1 adult or last-instar nymphs to LC50 for organophosphate-susceptible clone of Schizaphis graminum OSS adult or last-instar nymphs	Schizaphis graminum	20.5
Insecticidal activity against organophosphate-resistant clone of Schizaphis graminum OR2 adult or last-instar nymphs assessed as insect mortality after 8 hr	Schizaphis graminum	6.25 ug.mL-1
Insecticidal activity against organophosphate-resistant clone of Schizaphis graminum OR1 adult or last-instar nymphs assessed as insect mortality after 8 hr	Schizaphis graminum	7.57 ug.mL-1
Insecticidal activity against organophosphate-susceptible clone of Schizaphis graminum OSS adult or last-instar nymphs assessed as insect mortality after 8 hr	Schizaphis graminum	0.37 ug.mL-1
Resistant factor, ratio of LC50 for Aphis gossypii clone Ivo (cotton aphid) to Aphis gossypii clone NM1	Aphis gossypii	5.5
Resistant factor, ratio of LC50 for Aphis gossypii clone Burk (cotton aphid) to Aphis gossypii clone NM1	Aphis gossypii	38.1
Resistant factor, ratio of LC50 for Aphis gossypii clone Auber (cotton aphid) to Aphis gossypii clone NM1	Aphis gossypii	28.2
Resistant factor, ratio of LC50 for Aphis gossypii clone PsP4 (cotton aphid) to Aphis gossypii clone NM1	Aphis gossypii	23.1
Resistant factor, ratio of LC50 for Aphis gossypii clone C4 (cotton aphid) to Aphis gossypii clone NM1	Aphis gossypii	4.1
Resistant factor, ratio of LC50 for Aphis gossypii clone C9 (cotton aphid) to Aphis gossypii clone NM1	Aphis gossypii	9.8
Insecticidal activity against Aphis gossypii clone Ivo (cotton aphid) in cotton plant leaf assessed as mortality after 24 hr by leaf disk assay	Aphis gossypii	90.0 ugAi/ml
Insecticidal activity against Aphis gossypii clone Burk (cotton aphid) in cotton plant leaf assessed as mortality after 24 hr by leaf disk assay	Aphis gossypii	625.0 ugAi/ml
Insecticidal activity against Aphis gossypii clone Auber (cotton aphid) in egg plant leaf assessed as mortality after 24 hr by leaf disk assay	Aphis gossypii	462.9 ugAi/ml
Insecticidal activity against Aphis gossypii clone PsP4 (cotton aphid) in pepper plant leaf assessed as mortality after 24 hr by leaf disk assay	Aphis gossypii	379.3 ugAi/ml
Insecticidal activity against Aphis gossypii clone C4 (cotton aphid) in zucchini or squash leaf assessed as mortality after 24 hr by leaf disk assay	Aphis gossypii	67.9 ugAi/ml
Insecticidal activity against Aphis gossypii clone C9 (cotton aphid) in zucchini or squash leaf assessed as mortality after 24 hr by leaf disk assay	Aphis gossypii	161.4 ugAi/ml
Insecticidal activity against Aphis gossypii clone NM1 (cotton aphid) in zucchini or squash leaf assessed as mortality after 24 hr by leaf disk assay	Aphis gossypii	16.4 ugAi/ml
Insecticidal activity against Bactrocera oleae assessed as insect mortality after 24 hr	Bactrocera oleae	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1569524
FDA SRS	W6U08B045O
SureChEMBL	SCHEMBL18159
ZINC	ZINC02041343

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).