O,O-DIMETHYL(2,4-DICHLOROPHENOXYACETOXY)(FURAN-2-YL)-METHYLPHOSPHONATE

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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 IEQFSNFNURWUPF-UHFFFAOYSA-N
Smiles COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c2occc2
InChI
InChI=1S/C15H15Cl2O7P/c1-20-25(19,21-2)15(13-4-3-7-22-13)24-14(18)9-23-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15Cl2O7P
Molecular Weight 409.16
AlogP 3.35
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 94.01
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Cucumis sativus (cucumber) seeds assessed as inhibition of cucumber root at 28 degC for 3 days with 10 hr of lighting and 14 h in the dark Cucumis sativus 338.84 nM
Herbicidal activity against Oryza sativa (rice) assessed as relative growth inhibition at 1200 g/ha in greenhouse by postemergence herbicidal activity assay Oryza sativa 20.0 %
Herbicidal activity against Zea mays (maize) assessed as relative growth inhibition at 1200 g/ha in greenhouse by postemergence herbicidal activity assay Zea mays 10.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 1200 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 100.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 1200 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 100.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 1200 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 100.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 1200 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 1200 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 100.0 %
Herbicidal activity against Zea mays (maize) assessed as relative growth inhibition at 900 g/ha in greenhouse by postemergence herbicidal activity assay Zea mays 0.0 %
Herbicidal activity against Oryza sativa (rice) assessed as relative growth inhibition at 900 g/ha in greenhouse by postemergence herbicidal activity assay Oryza sativa 0.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 900 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 100.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 900 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 100.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 900 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 100.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 900 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 900 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 100.0 %
Herbicidal activity against Oryza sativa (rice) assessed as relative growth inhibition at 600 g/ha in greenhouse by postemergence herbicidal activity assay Oryza sativa 0.0 %
Herbicidal activity against Zea mays (maize) assessed as relative growth inhibition at 600 g/ha in greenhouse by postemergence herbicidal activity assay Zea mays 0.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 600 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 100.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 600 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 100.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 600 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 100.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 600 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Oryza sativa (rice) assessed as relative growth inhibition at 450 g/ha in greenhouse by postemergence herbicidal activity assay Oryza sativa 0.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 600 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 100.0 %
Herbicidal activity against Zea mays (maize) assessed as relative growth inhibition at 450 g/ha in greenhouse by postemergence herbicidal activity assay Zea mays 0.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 450 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 100.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 450 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 100.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 450 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 100.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 450 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 450 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 100.0 %
Herbicidal activity against Oryza sativa (rice) assessed as relative growth inhibition at 300 g/ha in greenhouse by postemergence herbicidal activity assay Oryza sativa 0.0 %
Herbicidal activity against Zea mays (maize) assessed as relative growth inhibition at 300 g/ha in greenhouse by postemergence herbicidal activity assay Zea mays 0.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 300 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 98.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 300 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 98.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 300 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 100.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 300 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 300 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 91.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 200 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 98.0 %
Herbicidal activity against Zea mays (maize) assessed as relative growth inhibition at 200 g/ha in greenhouse by postemergence herbicidal activity assay Zea mays 0.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 200 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 98.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 200 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 100.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 200 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 200 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 85.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 100 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 80.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 100 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 90.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 100 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 90.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 100 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 100 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 83.0 %
Herbicidal activity against Beta vulgaris assessed as relative growth inhibition at 50 g/ha in greenhouse by post-emergence herbicidal activity assay Beta vulgaris 80.0 %
Herbicidal activity against Amaranthus spinosus assessed as relative growth inhibition at 50 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus spinosus 60.0 %
Herbicidal activity against Chenopodium album assessed as relative growth inhibition at 50 g/ha in greenhouse by post-emergence herbicidal activity assay Chenopodium album 80.0 %
Herbicidal activity against Amaranthus blitum assessed as relative growth inhibition at 50 g/ha in greenhouse by post-emergence herbicidal activity assay Amaranthus blitum 100.0 %
Herbicidal activity against Polygonum aviculare assessed as relative growth inhibition at 50 g/ha in greenhouse by post-emergence herbicidal activity assay Polygonum aviculare 70.0 %
Toxicity in orally dosed Rattus norvegicus (rat) Rattus norvegicus 2700.0 mg.kg-1
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of rape root growth at 450 g/ha by pre-emergence herbicidal activity assay Brassica rapa subsp. oleifera 94.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of rape root growth at 450 g/ha by postemergence herbicidal activity assay Brassica rapa subsp. oleifera 92.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of rape root growth Brassica rapa subsp. oleifera 41.8 nM
Toxicity in percutaneously dosed Rattus norvegicus (rat) Rattus norvegicus 2000.0 mg.kg-1
Inhibition of Oryza sativa (rice) PDHc by spectrophotometric assay Oryza sativa 703880.0 nM
Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay Pisum sativum 28250.0 nM
Herbicidal activity against 2 to 3 leaf stage Pisum sativum assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay Pisum sativum 90.0 %
Herbicidal activity against two to three-leaf stage Brassica juncea assessed as inhibition of plant growth at 450 g/ha in greenhouse by post-emergence herbicidal activity assay Brassica juncea 96.5 %
Herbicidal activity against two to three-leaf stage Oryza sativa (rice) assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay Oryza sativa 10.0 %
Herbicidal activity against 2 to 3 leaf stage Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay Echinochloa crus-galli 25.0 %
Herbicidal activity against 2 to 3 leaf stage Amaranthus retroflexus assessed as inhibition of plant growth at 450 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus retroflexus 100.0 %
Herbicidal activity against two to three-leaf stage Eclipta prostrata assessed as inhibition of plant growth at 150 g/ha in greenhouse by post-emergence herbicidal activity assay Eclipta prostrata 90.0 %
Herbicidal activity against 2 to 3 leaf stage Amaranthus retroflexus assessed as inhibition of plant growth at 150 g/ha in greenhouse by postemergence herbicidal activity assay Amaranthus retroflexus 95.0 %
Herbicidal activity against two to three-leaf stage Brassica rapa subsp. oleifera assessed as inhibition of plant growth at 150 g/ha in greenhouse by postemergence herbicidal activity assay Brassica rapa subsp. oleifera 95.0 %
Herbicidal activity against two to three-leaf stage Abutilon theophrasti (velvetleaf) assessed as inhibition of plant growth at 150 g/ha in greenhouse by post-emergence herbicidal activity assay Abutilon theophrasti 95.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2253447
PubChem 76330028
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