METOLACHOR

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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 WVQBLGZPHOPPFO-UHFFFAOYSA-N
Smiles CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
InChI
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22ClNO2
Molecular Weight 283.79
AlogP 3.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed induction of crop injury at 1404 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment Zea mays 0.0 %
Herbicidal activity against Convolvulus arvensis assessed as inhibition of fresh weed plant weights at 1404 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Convolvulus arvensis 47.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 1404 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Portulaca oleracea 100.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 1404 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Eleusine indica 99.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 1404 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 1404 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Digitaria sanguinalis 95.0 %
Toxicity against Brassica rapa subsp. oleifera var. JING GUAN 1 assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Brassica rapa subsp. oleifera 11.0 %
Toxicity against Brassica rapa subsp. oleifera var. JING GUAN 1 assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Brassica rapa subsp. oleifera 9.0 %
Toxicity against Brassica rapa subsp. oleifera var. JING GUAN 1 assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Brassica rapa subsp. oleifera 0.0 %
Inhibition of desalted triosephosphate isomerase in Lolium multiflorum (Italian rye grass) shoot assessed as transformation of GAP to DHAP applied at concentration of 20.0 mg/flat measured per mg protein after 48 hr by coupled enzyme assay (Rvb = 9.80 +/-0.43 nmol/sec) Lolium multiflorum 9.57 nmol/sec
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Zea mays 2.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Zea mays 2.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Zea mays 1.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Portulaca oleracea 60.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Portulaca oleracea 57.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Portulaca oleracea 36.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Echinochloa crus-galli 39.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Echinochloa crus-galli 25.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Digitaria sanguinalis 76.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Digitaria sanguinalis 43.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Eleusine indica 97.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Eleusine indica 98.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Eleusine indica 84.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Digitaria sanguinalis 90.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment Portulaca oleracea 74.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Echinochloa crus-galli 50.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment Portulaca oleracea 62.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment Digitaria sanguinalis 88.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment Digitaria sanguinalis 92.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment Echinochloa crus-galli 80.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment Echinochloa crus-galli 88.0 %
Binding affinity to SafBP receptor in Zea mays (maize) seedlings by [3H]Saf(R-29148) binding assay Zea mays 39810717.06 nM
Herbicidal activity against Stellaria media assessed as killing at 2.5 g/a at 25 degC measured after 2 weeks Stellaria media 60.0 %
Herbicidal activity against Stellaria media assessed as killing at 10 g/a at 25 degC measured after 2 weeks Stellaria media 60.0 %
Herbicidal activity against Amaranthus blitum subsp. oleraceus assessed as killing at 2.5 g/a at 25 degC measured after 2 weeks Amaranthus blitum subsp. oleraceus 100.0 %
Herbicidal activity against Kummerowia striata assessed as killing at 2.5 g/a at 25 degC measured after 2 weeks Kummerowia striata 100.0 %
Herbicidal activity against Amaranthus blitum subsp. oleraceus assessed as killing at 10 g/a at 25 degC measured after 2 weeks Amaranthus blitum subsp. oleraceus 80.0 %
Herbicidal activity against Poa annua assessed as killing at 2.5 g/a at 25 degC measured after 2 weeks Poa annua 80.0 %
Herbicidal activity against Poa annua assessed as killing at 10 g/a at 25 degC measured after 2 weeks Poa annua 100.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 2.5 g/a at 25 degC measured after 2 weeks Digitaria ciliaris 100.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 10 g/a at 25 degC measured after 2 weeks Digitaria ciliaris 100.0 %
Herbicidal activity against Setaria viridis (green foxtail) assessed as killing at 2.5 g/a at 25 degC measured after 2 weeks Setaria viridis 80.0 %
Herbicidal activity against Setaria viridis (green foxtail) assessed as killing at 10 g/a at 25 degC measured after 2 weeks Setaria viridis 100.0 %
Herbicidal activity against Kummerowia striata assessed as killing at 10 g/a at 25 degC measured after 2 weeks Kummerowia striata 80.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Digitaria sanguinalis 46.3 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Digitaria sanguinalis 100.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Echinochloa crus-galli 54.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Echinochloa crus-galli 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Amaranthus retroflexus 66.4 %
Pre-emergence herbicidal activity against Amaranthus retroflexusassessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Brassica rapa subsp. oleifera seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Brassica rapa subsp. oleifera 100.0 %
Pre-emergence herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Brassica rapa subsp. oleifera 88.3 %

Cross References

Resources Reference
ChEMBL CHEMBL1884974
PubChem 4169
SureChEMBL SCHEMBL21385
CONTENTS