(DIMETHOXYPHOSPHORYL)METHYL 2-(2,4-DICHLOROPHENOXY)ACETATE

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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 JNUOWSZMTFVJKH-UHFFFAOYSA-N
Smiles COP(=O)(COC(=O)COc1ccc(Cl)cc1Cl)OC
InChI
InChI=1S/C11H13Cl2O6P/c1-16-20(15,17-2)7-19-11(14)6-18-10-4-3-8(12)5-9(10)13/h3-5H,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl2O6P
Molecular Weight 343.1
AlogP 2.15
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 80.87
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Abutilon theophrasti 82.5 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Abutilon theophrasti 47.5 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Abutilon theophrasti 0.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Abutilon theophrasti 0.0 %
Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibition of stem growth after 3 days Cucumis sativus 7790.0 nM
Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibition of root growth after 3 days Cucumis sativus 57.7 nM
Post-emergence herbicidal activity against Medicago sativa (alfalfa) assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Medicago sativa 90.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Amaranthus retroflexus 90.0 %
Post-emergence herbicidal activity against Brassica rapa subsp. oleifera Si Yue Man assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Brassica rapa subsp. oleifera 90.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Digitaria sanguinalis 50.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Echinochloa crus-galli 50.0 %
Pre-emergence herbicidal activity against Medicago sativa (alfalfa) assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Medicago sativa 75.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Amaranthus retroflexus 90.0 %
Pre-emergence herbicidal activity against Brassica rapa subsp. oleifera Si Yue Man assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Brassica rapa subsp. oleifera 90.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Digitaria sanguinalis 90.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 1500 ai g/ha after 20 days by green house test Echinochloa crus-galli 50.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Brassica juncea 100.0 %
Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 0.1 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay Vigna radiata var. radiata 38.57 %
Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 1 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay Vigna radiata var. radiata 42.68 %
Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 10 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay Vigna radiata var. radiata 46.9 %
Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 100 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay Vigna radiata var. radiata 53.42 %
Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate at 1000 microg/g preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay Vigna radiata var. radiata 75.65 %
Post-emergence herbicidal activity against Pisum sativum Zhongwan-2 (pea) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Pisum sativum 87.5 %
Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay Vigna radiata var. radiata 19700.0 nM
Toxicity against Oryza sativa (rice) assessed as growth inhibition at 450 ai g/ha post-emergent application measured after 20 days by green house crop selectivity test Oryza sativa 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Amaranthus retroflexus 97.5 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Setaria viridis 0.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Setaria viridis 0.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Setaria viridis 0.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Setaria viridis 5.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Setaria viridis 0.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Setaria viridis 0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Digitaria sanguinalis 0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Digitaria sanguinalis 0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Digitaria sanguinalis 0.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Digitaria sanguinalis 0.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Digitaria sanguinalis 0.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Digitaria sanguinalis 0.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Chenopodium album 100.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Chenopodium album 99.5 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Chenopodium album 82.5 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Chenopodium album 52.5 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Chenopodium album 0.0 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Chenopodium album 0.0 %
Post-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Amaranthus spinosus 97.5 %
Post-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Amaranthus spinosus 92.5 %
Post-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Amaranthus spinosus 62.5 %
Pre-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Amaranthus spinosus 52.5 %
Pre-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Amaranthus spinosus 0.0 %
Pre-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 75 ai g/ha after 20 days by green house test Amaranthus spinosus 0.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 450 ai g/ha after 20 days by green house test Abutilon theophrasti 100.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 150 ai g/ha after 20 days by green house test Abutilon theophrasti 99.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227928
CONTENTS