2-ETHYLHEXYL 2-(2,4-DICHLOROPHENOXY)ACETATE


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	QZSFJRIWRPJUOH-UHFFFAOYSA-N
Smiles	CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl
InChI	InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H22Cl2O3
Molecular Weight	333.25
AlogP	5.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied twice followed by harvest measured after vegetative regrowth (Rvb = 2.784 metric tons/ha)	Prosopis farcta	0.063 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied twice followed by harvest measured after vegetative regrowth (Rvb = 3.53 metric tons/ha)	Prosopis farcta	0.1 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied twice (Rvb = 1.528 metric tons/ha)	Prosopis farcta	0.365 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied twice (Rvb = 4.18 metric tons/ha)	Prosopis farcta	0.8 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied once followed by harvest measured after vegetative regrowth (Rvb = 1.593 metric tons/ha)	Prosopis farcta	0.213 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied once followed by harvest measured after vegetative regrowth (Rvb = 2.062 metric tons/ha)	Prosopis farcta	0.277 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied once (Rvb = 0.833 metric tons/ha)	Prosopis farcta	0.625 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied once (Rvb = 1.72 metric tons/ha)	Prosopis farcta	1.33 MT/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL1489206
PubChem	61286
SureChEMBL	SCHEMBL5933385

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).