POTASSIUM METHYL 1-(2-(2,4-DICHLOROPHENOXY)ACETOXY)BUTYLPHOSPHONATE


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	CLYGXNOGHCWSHC-UHFFFAOYSA-M
Smiles	[K+].CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC
InChI	InChI=1S/C13H17Cl2O6P.K/c1-3-4-13(22(17,18)19-2)21-12(16)8-20-11-6-5-9(14)7-10(11)15;/h5-7,13H,3-4,8H2,1-2H3,(H,17,18);/q;+1/p-1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16Cl2KO6P
Molecular Weight	409.24
AlogP	3.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	91.86
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Medicago sativa (alfalfa) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Medicago sativa	91.2 %
Pre-emergence herbicidal activity against Medicago sativa (alfalfa) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Medicago sativa	10.2 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Amaranthus retroflexus	38.5 %
Pre-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Amaranthus retroflexus	18.6 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Brassica napus	42.6 %
Pre-emergence herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Brassica napus	37.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Digitaria sanguinalis	38.9 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Digitaria sanguinalis	35.2 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Echinochloa crus-galli	33.8 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Echinochloa crus-galli	32.1 %
Pre-emergence growth inhibition of Cucumis sativus (cucumber) under green house conditions	Cucumis sativus	4.21 ug/g

Cross References

Resources	Reference
ChEMBL	CHEMBL2271093
PubChem	23706227

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).