EcoDrugPlus


Molecule Category	Free-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

Free-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	NSAODROTDXDXCZ-UHFFFAOYSA-N
Smiles	CC(OC(=O)COc1ccc(Cl)cc1)P2(=O)OCC(C)(C)CO2
InChI	InChI=1S/C15H20ClO6P/c1-11(23(18)20-9-15(2,3)10-21-23)22-14(17)8-19-13-6-4-12(16)5-7-13/h4-7,11H,8-10H2,1-3H3

InChI Key

NSAODROTDXDXCZ-UHFFFAOYSA-N

Smiles

CC(OC(=O)COc1ccc(Cl)cc1)P2(=O)OCC(C)(C)CO2

InChI

InChI=1S/C15H20ClO6P/c1-11(23(18)20-9-15(2,3)10-21-23)22-14(17)8-19-13-6-4-12(16)5-7-13/h4-7,11H,8-10H2,1-3H3

Property Name	Value
Molecular Formula	C15H20ClO6P
Molecular Weight	362.74
AlogP	2.39
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	80.87
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H20ClO6P

Molecular Weight

362.74

AlogP

2.39

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

80.87

Heavy Atoms

23.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Abutilon theophrasti	-	-	-	-	70
Amaranthus retroflexus	-	-	-	-	70
Brassica juncea	-	-	-	-	75
Digitaria sanguinalis	-	-	-	-	0
Echinochloa crus-galli	-	-	-	-	10
Eclipta prostrata	-	-	-	-	60
Setaria viridis	-	-	-	-	0

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Abutilon theophrasti

Amaranthus retroflexus

Brassica juncea

Digitaria sanguinalis

Echinochloa crus-galli

Eclipta prostrata

Setaria viridis

Resources	Reference
ChEMBL	CHEMBL2229696
PubChem	76318730
SureChEMBL	SCHEMBL15804557

Resources

Reference

ChEMBL

CHEMBL2229696

PubChem

76318730

SureChEMBL

SCHEMBL15804557

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

2-[(4-CHLOROPHENOXY)ACETOXY](METHYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-ONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References