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	PJBFLIPIDFAEDR-UHFFFAOYSA-M
Smiles	[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccc(F)cc2
InChI	InChI=1S/C16H14Cl2FO6P.Na/c1-23-26(21,22)16(10-2-5-12(19)6-3-10)25-15(20)9-24-14-7-4-11(17)8-13(14)18;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1

InChI Key

PJBFLIPIDFAEDR-UHFFFAOYSA-M

Smiles

[Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2ccc(F)cc2

InChI

InChI=1S/C16H14Cl2FO6P.Na/c1-23-26(21,22)16(10-2-5-12(19)6-3-10)25-15(20)9-24-14-7-4-11(17)8-13(14)18;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1

Property Name	Value
Molecular Formula	C16H13Cl2FNaO6P
Molecular Weight	445.14
AlogP	4.11
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	91.87
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H13Cl2FNaO6P

Molecular Weight

445.14

AlogP

4.11

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

91.87

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

26.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cucumis sativus	-	776.25	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Cucumis sativus

776.25

Resources	Reference
ChEMBL	CHEMBL2253421
PubChem	23679477

Resources

Reference

ChEMBL

CHEMBL2253421

PubChem

23679477

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SODIUM METHYL(2-(2,4-DICHLOROPHENOXY)ACETOXY)(4-FLUOROPHENYL)METHYLPHOSPHONATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References