(DIMETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)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 FJZDJMYMFUPDJJ-UHFFFAOYSA-N
Smiles COP(=O)(COC(=O)COc1cccc(c1)C(F)(F)F)OC
InChI
InChI=1S/C12H14F3O6P/c1-18-22(17,19-2)8-21-11(16)7-20-10-5-3-4-9(6-10)12(13,14)15/h3-6H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14F3O6P
Molecular Weight 342.2
AlogP 1.76
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 80.87
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 22.0
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 27.5 %
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 0.0 %
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 %
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 50.0 %
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 50.0 %
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 75.0 %
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 75.0 %
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 82.5 %
Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) 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 Pisum sativum 11.48 %
Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) 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 Pisum sativum 22.95 %
Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) 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 Pisum sativum 31.15 %
Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) 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 Pisum sativum 49.18 %
Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) 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 Pisum sativum 60.66 %
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 10.0 %
Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) 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 Pisum sativum 442000.0 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 32.5 %
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 57.5 %
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 35.0 %
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 35.0 %
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 82.5 %
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 42.5 %
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 32.5 %
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 0.0 %
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 57.5 %
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 0.0 %
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 0.0 %
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 0.0 %
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 87.5 %
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 42.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2227929
PubChem 76322324
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