PINOXADEN DIONE

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UNII M63Y91U388
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 QHUWVQWAKAJLTJ-UHFFFAOYSA-N
Smiles CCc1cc(C)cc(CC)c1C2C(=O)N3CCOCCN3C2=O
InChI
InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24N2O3
Molecular Weight 316.39
AlogP 2.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 49.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0
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 90.0 %
Post-emergence herbicidal activity against Lolium rigidum at 30 g a.i./ha measured after 20 days in presence of cloquintocet-mexyl Lolium rigidum 90.0 %
Post-emergence herbicidal activity against Lolium rigidum at 30 g a.i./ha measured after 20 days Lolium rigidum 90.0 %
Post-emergence herbicidal activity against Avena fatua at 30 g a.i./ha measured after 20 days Avena fatua 90.0 %
Post-emergence herbicidal activity against Avena fatua at 30 g a.i./ha measured after 20 days in presence of cloquintocet-mexyl Avena fatua 90.0 %
Phytotoxicity against Triticum aestivum cv. Remia (wheat) at 60 g a.i./ha applied post-emergence measured after 12 days in presence of cloquintocet-mexyl Triticum aestivum 0.0 %
Phytotoxicity against Triticum aestivum cv. Remia (wheat) at 60 g a.i./ha applied post-emergence measured after 12 days Triticum aestivum 50.0 %
Phytotoxicity against Triticum aestivum cv. Arina (wheat) at 60 g a.i./ha applied post-emergence measured after 12 days in presence of cloquintocet-mexyl Triticum aestivum 0.0 %
Phytotoxicity against Triticum aestivum cv. Arina (wheat) at 60 g a.i./ha applied post-emergence measured after 12 days Triticum aestivum 20.0 %
Phytotoxicity against Hordeum vulgare cv. Fanfare (barley) at 60 g a.i./ha applied post-emergence measured after 12 days in presence of cloquintocet-mexyl Hordeum vulgare 0.0 %
Phytotoxicity against Hordeum vulgare cv. Fanfare (barley) at 60 g a.i./ha applied post-emergence measured after 12 days Hordeum vulgare 40.0 %
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 90.0 %
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 100.0 %
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 100.0 %
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 10.0 %
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 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 26C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 7.6 +/- 1.8%) Hordeum vulgare 13.8 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 24C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 20.7 +/- 1.8%) Hordeum vulgare 27.7 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 24C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 11 +/- 0.8%) Hordeum vulgare 32.6 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 22C fatty acid level at 100 uM after 3 hr by liquid scintillation counting (Rvb = 10.2 +/-1.6%) Cucumis sativus 11.9 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 22C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 26.7 +/- 2.6%) Hordeum vulgare 41.9 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 22C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 16.6 +/- 0.6%) Hordeum vulgare 32.7 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 20C fatty acid level at 100 uM after 3 hr by liquid scintillation counting (Rvb = 14.7 +/- 0.6%) Cucumis sativus 10.1 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 20C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 6.1 +/- 0.5%) Hordeum vulgare 7.7 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 20C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 6.6 +/- 2.3%) Hordeum vulgare 3.6 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 18C fatty acid level at 100 uM after 3 hr by liquid scintillation counting (Rvb = 43.9 +/- 3.6%) Cucumis sativus 47.4 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 18C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 30.3 +/- 2.9%) Hordeum vulgare 8.3 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 18C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 42.6 +/- 2.4%) Hordeum vulgare 18.1 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 16C fatty acid level at 100 uM after 3 hr by liquid scintillation counting (Rvb = 31 +/- 2.8%) Cucumis sativus 30.4 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 16C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 8.7 +/- 0.2%) Hordeum vulgare 0.5 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 16C fatty acid level at 1 uM after 3 hr by liquid scintillation counting (Rvb = 23.3 +/- 0.2%) Hordeum vulgare 3.1 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) assessed as inhibition of [14C]acetate incoporation in total fatty acids at 100 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 9.2 +/- 2.1 dpm x 10'6 g'1 fresh wt) Cucumis sativus 9.2 10'6dpm
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) assessed as inhibition of [14C]malonate incoporation in total fatty acids at 1 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 5.4 +/- 0.9 1 dpm x 10'6 g'1 fresh wt) Hordeum vulgare 5.1 10'6dpm
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) assessed as inhibition of [14C]acetate incoporation in total fatty acids at 1 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 4.6 +/- 1.2 dpm x 10'6 g'1 fresh wt) Hordeum vulgare 2.8 10'6dpm
Inhibition of Zea mays (maize) chloroplastic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting Zea mays 110.0 nM
Inhibition of Zea mays (maize) cytosolic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting Zea mays 16900.0 nM
Dissociation constant, pKa of the compound None 3.82
Lipophilicity, log P of the compound at pH7 at 20 degC None -1.1
Solubility in water at pH7 at 20 degC None 300000.0 ug.mL-1
Lipophilicity, log P of the compound at pH5 at 20 degC None 0.62
Solubility in water at pH5 at 20 degC None 5200.0 ug.mL-1
Aqueous hydrolysis of the compound at pH 9 at 20 degC None 1.0 day
Aqueous hydrolysis of the compound at pH 4 at 20 degC None 1.0 day
Aqueous hydrolysis of the compound at pH 5 at 20 degC None 1.0 day
Aqueous hydrolysis of the compound at pH 7 at 20 degC None 1.0 day
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 90.0 %
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 90.0 %
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 100.0 %
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 100.0 %
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 10.0 %
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 CHEMBL2270363
FDA SRS M63Y91U388
PubChem 11186156
SureChEMBL SCHEMBL64757
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