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

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Molecule Category Free-form
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
Number of Rotational Bond 6.0
Polar Surface Area 80.87
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Abutilon theophrasti
- - - - 95
Amaranthus retroflexus
- - - - 70-95
Ammannia baccifera
- - - - 100-100
Brassica juncea
- - - - 90-95
Brassica napus
- - - - 40
Brassica oleracea
- - - - 80-90
Brassica rapa subsp. chinensis
- - - - 80-85
Brassica rapa subsp. oleifera
- - - - 90-100
Chenopodium album
- - - - 80-85
Digitaria sanguinalis
- - - - 0-30
Echinochloa crus-galli
- - - - 0-30
Eclipta prostrata
- - - - 50-85
Glycine max
- - - - 30
Gossypium hirsutum
- - - - 30
Ipomoea nil
- - - - 100-100
Monochoria vaginalis
- - - - 100-100
Oryza sativa
- - - - 10
Raphanus sativus
- - - - 90-95
Setaria viridis
- - - - 0-30
Triticum aestivum
- - - - 0
Zea mays
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2229697
SureChEMBL SCHEMBL15804536
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