SODIUM 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	DPVZEXAQEVLMEP-UHFFFAOYSA-M
Smiles	[Na+].CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC
InChI	InChI=1S/C13H17Cl2O6P.Na/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	C13H16Cl2NaO6P
Molecular Weight	393.13
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
Inhibition of Oryza sativa (rice) PDHc by spectrophotometric assay	Oryza sativa	3260.0 nM
Herbicidal activity against 2 to 3 leaf stage Pisum sativum assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay	Pisum sativum	77.5 %
Herbicidal activity against two to three-leaf stage Brassica juncea assessed as inhibition of plant growth at 450 g/ha in greenhouse by post-emergence herbicidal activity assay	Brassica juncea	96.0 %
Herbicidal activity against two to three-leaf stage Oryza sativa (rice) assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay	Oryza sativa	22.0 %
Herbicidal activity against 2 to 3 leaf stage Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay	Echinochloa crus-galli	45.0 %
Herbicidal activity against 2 to 3 leaf stage Amaranthus retroflexus assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay	Amaranthus retroflexus	97.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289237
PubChem	23693876

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).