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

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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 KRNHZTJPBBARJS-UHFFFAOYSA-N
Smiles CC(OC(=O)COc1ccc(Cl)cc1Cl)P2(=O)OCC(C)(C)CO2
InChI
InChI=1S/C15H19Cl2O6P/c1-10(24(19)21-8-15(2,3)9-22-24)23-14(18)7-20-13-5-4-11(16)6-12(13)17/h4-6,10H,7-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19Cl2O6P
Molecular Weight 397.19
AlogP 3.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 80.87
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Toxicity in Triticum aestivum (wheat) plant assessed as inhibition at 150 g/hectare Triticum aestivum 0.0 %
Toxicity in Brassica napus (oilseed rape) assessed as inhibition at 150 g/hectare Brassica napus 40.0 %
Toxicity in Gossypium hirsutum (cotton) plant assessed as inhibition at 150 g/hectare Gossypium hirsutum 30.0 %
Toxicity in Glycine max (soybean) plant assessed as inhibition at 150 g/hectare Glycine max 30.0 %
Toxicity in Zea mays (maize) plant assessed as inhibition at 150 g/hectare Zea mays 0.0 %
Toxicity in Oryza sativa (rice) plant assessed as inhibition at 150 g/hectare Oryza sativa 10.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as inhibition at 75 g/hectare by green house assay Brassica juncea 95.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as inhibition at 75 g/hectare by green house assay Chenopodium album 80.0 %
Post-emergence herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition at 75 g/hectare by green house assay Brassica rapa subsp. oleifera 90.0 %
Post-emergence herbicidal activity against Brassica oleracea assessed as inhibition at 75 g/hectare by green house assay Brassica oleracea 80.0 %
Post-emergence herbicidal activity against Monochoria vaginalis assessed as inhibition at 75 g/hectare by green house assay Monochoria vaginalis 100.0 %
Post-emergence herbicidal activity against Ammannia baccifera assessed as inhibition at 75 g/hectare by green house assay Ammannia baccifera 100.0 %
Post-emergence herbicidal activity against Raphanus sativus (radish) assessed as inhibition at 75 g/hectare by green house assay Raphanus sativus 90.0 %
Post-emergence herbicidal activity against Ipomoea nil (Japanese morning glory) assessed as inhibition at 75 g/hectare by green house assay Ipomoea nil 100.0 %
Post-emergence herbicidal activity against Brassica rapa subsp. chinensis assessed as inhibition at 75 g/hectare by green house assay Brassica rapa subsp. chinensis 80.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as inhibition at 75 g/hectare by green house assay Amaranthus retroflexus 75.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as inhibition at 150 g/hectare by green house assay Brassica juncea 95.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as inhibition at 150 g/hectare by green house assay Chenopodium album 85.0 %
Post-emergence herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition at 150 g/hectare by green house assay Brassica rapa subsp. oleifera 100.0 %
Post-emergence herbicidal activity against Brassica oleracea assessed as inhibition at 150 g/hectare by green house assay Brassica oleracea 90.0 %
Post-emergence herbicidal activity against Monochoria vaginalis assessed as inhibition at 150 g/hectare by green house assay Monochoria vaginalis 100.0 %
Post-emergence herbicidal activity against Ammannia baccifera assessed as inhibition at 150 g/hectare by green house assay Ammannia baccifera 100.0 %
Post-emergence herbicidal activity against Raphanus sativus (radish) assessed as inhibition at 150 g/hectare by green house assay Raphanus sativus 95.0 %
Post-emergence herbicidal activity against Ipomoea nil (Japanese morning glory) assessed as inhibition at 150 g/hectare by green house assay Ipomoea nil 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as inhibition at 150 g/hectare by green house assay Amaranthus retroflexus 95.0 %
Post-emergence herbicidal activity against Brassica rapa subsp. chinensis assessed as inhibition at 150 g/hectare by green house assay Brassica rapa subsp. chinensis 85.0 %
Post-emergence herbicidal activity against Eclipta prostrata assessed as inhibition at 75 g/hectare treated at two-leaf stage by green house assay Eclipta prostrata 70.0 %
Post-emergence herbicidal activity against Eclipta prostrata assessed as inhibition at 37.5 g/hectare treated at two-leaf stage by green house assay Eclipta prostrata 50.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as inhibition at 37.5 g/hectare treated at two-leaf stage by green house assay Amaranthus retroflexus 70.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as inhibition at 75 g/hectare treated at two-leaf stage by green house assay Amaranthus retroflexus 75.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as inhibition at 75 g/hectare treated at two-leaf stage by green house assay Brassica juncea 95.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as inhibition at 37.5 g/hectare treated at two-leaf stage by green house assay Brassica juncea 90.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition at 75 g/hectare treated at one-leaf stage by green house assay Digitaria sanguinalis 0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition at 37.5 g/hectare treated at one-leaf stage by green house assay Digitaria sanguinalis 0.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as inhibition at 75 g/hectare treated at one-leaf stage by green house assay Setaria viridis 0.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as inhibition at 37.5 g/hectare treated at one-leaf stage by green house assay Setaria viridis 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 75 g/hectare treated at one-leaf stage by green house assay Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 37.5 g/hectare treated at one-leaf stage by green house assay Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Eclipta prostrata assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay Eclipta prostrata 85.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay Amaranthus retroflexus 95.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay Brassica juncea 95.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay Abutilon theophrasti 95.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition at 150 g/hectare treated at one-leaf stage by green house assay Digitaria sanguinalis 30.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 150 g/hectare treated at one-leaf stage by green house assay Echinochloa crus-galli 30.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as inhibition at 150 g/hectare treated at one-leaf stage by green house assay Setaria viridis 30.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2229697
SureChEMBL SCHEMBL15804536
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