8-MESITYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE

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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 OEDTTWMCNLYKFR-UHFFFAOYSA-N
Smiles Cc1cc(C)c(C2C(=O)N3CCOCCN3C2=O)c(C)c1
InChI
InChI=1S/C16H20N2O3/c1-10-8-11(2)13(12(3)9-10)14-15(19)17-4-6-21-7-5-18(17)16(14)20/h8-9,14H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N2O3
Molecular Weight 288.34
AlogP 1.61
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 49.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Setaria faberi 50.0 %
Post-emergence herbicidal activity against Avena fatua at 250 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Avena fatua 90.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Lolium perenne 80.0 %
Post-emergence herbicidal activity against Alopecurus myosuroides at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Alopecurus myosuroides 10.0 %
Post-emergence herbicidal activity against Avena fatua at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Avena fatua 60.0 %
Phytotoxicity against Triticum aestivum (wheat) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant Triticum aestivum 0.0 %
Phytotoxicity against Hordeum vulgare (barley) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant Hordeum vulgare 0.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 250 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Setaria faberi 90.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 250 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Lolium perenne 90.0 %
Post-emergence herbicidal activity against Alopecurus myosuroides at 250 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Alopecurus myosuroides 80.0 %
Phytotoxicity against Triticum aestivum (wheat) at 250 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant Triticum aestivum 50.0 %
Phytotoxicity against Hordeum vulgare (barley) at 250 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant Hordeum vulgare 20.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 500 g a.i./ha after 21 days Setaria faberi 80.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 2000 g a.i./ha after 21 days Setaria faberi 100.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 500 g a.i./ha after 21 days Lolium perenne 90.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 2000 g a.i./ha after 21 days Lolium perenne 100.0 %
Post-emergence herbicidal activity against Avena fatua at 500 g a.i./ha after 21 days Avena fatua 80.0 %
Post-emergence herbicidal activity against Avena fatua at 2000 g a.i./ha after 21 days Avena fatua 100.0 %
Herbicidal activity against Setaria faberi (Giant Foxtail) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test Setaria faberi 50.0 %
Herbicidal activity against Lolium perenne (perennial ryegrass) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test Lolium perenne 80.0 %
Herbicidal activity against Avena fatua assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test Avena fatua 60.0 %
Herbicidal activity against Alopecurus myosuroides assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test Alopecurus myosuroides 10.0 %
Herbicidal activity against Triticum aestivum (wheat) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test Triticum aestivum 0.0 %
Herbicidal activity against Hordeum vulgare (barley) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test Hordeum vulgare 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270383
PubChem 11173741
SureChEMBL SCHEMBL6810634
CONTENTS