2-[(2,4-DICHLOROPHENOXY)ACETOXY](N-BUTYL)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 CTNHCXPYSXPAID-UHFFFAOYSA-N
Smiles CCCCC(OC(=O)COc1ccc(Cl)cc1Cl)P2(=O)OCC(C)(C)CO2
InChI
InChI=1S/C18H25Cl2O6P/c1-4-5-6-17(27(22)24-11-18(2,3)12-25-27)26-16(21)10-23-15-8-7-13(19)9-14(15)20/h7-9,17H,4-6,10-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25Cl2O6P
Molecular Weight 439.27
AlogP 4.62
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 27.0
Assay Description Organism Bioactivity Reference
Toxicity in Triticum aestivum (wheat) plant assessed as inhibition at 150 g/hectare Triticum aestivum 10.0 %
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 20.0 %
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 30.0 %
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 40.0 %
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 30.0 %
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 50.0 %
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 70.0 %
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 100.0 %
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 75.0 %
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 85.0 %
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 100.0 %
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 90.0 %
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 0.0 %
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 0.0 %
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 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2229703
PubChem 76329565
SureChEMBL SCHEMBL15804538
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