O,O-DIMETHYL ALPHA-(2-METHYL-4-CHLOROPHENOXYACETOXY)-3-NITROBENZYLPHOSPHONATE

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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 RDNNVCGYIMNCMZ-UHFFFAOYSA-N
Smiles COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c2cccc(c2)[N+](=O)[O-]
InChI
InChI=1S/C18H19ClNO8P/c1-12-9-14(19)7-8-16(12)27-11-17(21)28-18(29(24,25-2)26-3)13-5-4-6-15(10-13)20(22)23/h4-10,18H,11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClNO8P
Molecular Weight 443.77
AlogP 3.66
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 126.69
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 29.0
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 50.0 %
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 50.0 %
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 75.0 %
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 75.0 %
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 75.0 %
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 50.0 %
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 90.0 %
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 0.0 %
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 10.0 %
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 82.5 %
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 52.5 %
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 100.0 %
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 100.0 %
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 50.0 %
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 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 90.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227944
PubChem 53242609
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