EcoDrugPlus


Molecule Category	Salt-form
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 ...

Molecule Category

Salt-form

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 ...


InChI Key	DAFMSBOPZSULGF-UHFFFAOYSA-M
Smiles	[Na+].COP(=O)([O-])C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChI	InChI=1S/C11H13Cl2O6P.Na/c1-7(20(15,16)17-2)19-11(14)6-18-10-4-3-8(12)5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,15,16);/q;+1/p-1

InChI Key

DAFMSBOPZSULGF-UHFFFAOYSA-M

Smiles

[Na+].COP(=O)([O-])C(C)OC(=O)COc1ccc(Cl)cc1Cl

InChI

InChI=1S/C11H13Cl2O6P.Na/c1-7(20(15,16)17-2)19-11(14)6-18-10-4-3-8(12)5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,15,16);/q;+1/p-1

Property Name	Value
Molecular Formula	C11H12Cl2NaO6P
Molecular Weight	365.08
AlogP	2.28
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	91.86
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H12Cl2NaO6P

Molecular Weight

365.08

AlogP

2.28

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

91.86

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Oryza sativa	-	290	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Oryza sativa

290

Resources	Reference
ChEMBL	CHEMBL2289238
PubChem	23675343

Resources

Reference

ChEMBL

CHEMBL2289238

PubChem

23675343

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SODIUM METHYL 1-(2-(2,4-DICHLOROPHENOXY)ACETOXY)ETHYLPHOSPHONATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References