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

/static/temp/default.svg Search structure
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 YEOPSSIORGLPNN-UHFFFAOYSA-N
Smiles CC1(C)COP(=O)(OC1)C(OC(=O)COc2ccc(Cl)cc2Cl)c3occc3
InChI
InChI=1S/C18H19Cl2O7P/c1-18(2)10-25-28(22,26-11-18)17(15-4-3-7-23-15)27-16(21)9-24-14-6-5-12(19)8-13(14)20/h3-8,17H,9-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19Cl2O7P
Molecular Weight 449.22
AlogP 4.08
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 94.01
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Abutilon theophrasti
- - - - 90
Amaranthus retroflexus
- - - - 50-80
Ammannia baccifera
- - - - 100-100
Brassica juncea
- - - - 85-95
Brassica napus
- - - - 40
Brassica oleracea
- - - - 80-85
Brassica rapa subsp. chinensis
- - - - 70-80
Brassica rapa subsp. oleifera
- - - - 80-95
Chenopodium album
- - - - 70-80
Digitaria sanguinalis
- - - - 0-40
Echinochloa crus-galli
- - - - 0-30
Eclipta prostrata
- - - - 60-80
Glycine max
- - - - 30
Gossypium hirsutum
- - - - 30
Ipomoea nil
- - - - 100-100
Monochoria vaginalis
- - - - 100-100
Oryza sativa
- - - - 40
Raphanus sativus
- - - - 80-85
Setaria viridis
- - - - 0-30
Triticum aestivum
- - - - 10
Zea mays
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2229698
PubChem 76329564
SureChEMBL SCHEMBL15804534
CONTENTS