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

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Search structure


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 ...

Structure


InChI Key	AYROFJQHKOOYBK-UHFFFAOYSA-N
Smiles	CC(OC(=O)COc1ccc(Cl)cc1C)P2(=O)OCC(C)(C)CO2
InChI	InChI=1S/C16H22ClO6P/c1-11-7-13(17)5-6-14(11)20-8-15(18)23-12(2)24(19)21-9-16(3,4)10-22-24/h5-7,12H,8-10H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H22ClO6P
Molecular Weight	376.77
AlogP	2.88
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	80.87
Heavy Atoms	24.0

Pharmacology

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Abutilon theophrasti	-	-	-	-	100
Amaranthus retroflexus	-	-	-	-	80-100
Ammannia baccifera	-	-	-	-	100-100
Brassica juncea	-	-	-	-	80-100
Brassica napus	-	-	-	-	40
Brassica rapa subsp. chinensis	-	-	-	-	70-80
Chenopodium album	-	-	-	-	70-75
Digitaria sanguinalis	-	-	-	-	0-0
Echinochloa crus-galli	-	-	-	-	0-30
Eclipta prostrata	-	-	-	-	80-90
Glycine max	-	-	-	-	20
Gossypium hirsutum	-	-	-	-	20
Ipomoea nil	-	-	-	-	100-100
Monochoria vaginalis	-	-	-	-	100-100
Oryza sativa	-	-	-	-	10
Raphanus sativus	-	-	-	-	80-80
Setaria viridis	-	-	-	-	0-0
Triticum aestivum	-	-	-	-	0
Zea mays	-	-	-	-	0

Cross References

Resources	Reference
ChEMBL	CHEMBL2229695
PubChem	76315077
SureChEMBL	SCHEMBL15804556

CONTENTS

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

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Last update: Monday, 23^rd March 2026