DIFLUFENICAN

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UNII 3T8D1VDO6K
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 WYEHFWKAOXOVJD-UHFFFAOYSA-N
Smiles Fc1ccc(NC(=O)c2cccnc2Oc3cccc(c3)C(F)(F)F)c(F)c1
InChI
InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H11F5N2O2
Molecular Weight 394.29
AlogP 4.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 51.22
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Inhibition of chlorophyll in Spirodela polyrhiza fronds at 1 ug/mL using light intensity of 45 uE/m2/s measured after 7 days Spirodela polyrhiza 90.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 75 g/ha using postemergence protocol measured after 24 hr under green house conditions Amaranthus retroflexus 41.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 150 g/ha using postemergence protocol measured after 24 hr under green house conditions Amaranthus retroflexus 70.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 300 g/ha using postemergence protocol measured after 24 hr under green house conditions Amaranthus retroflexus 74.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 600 g/ha using postemergence protocol measured after 24 hr under green house conditions Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 75 g/ha using postemergence protocol measured after 24 hr under green house conditions Brassica rapa subsp. oleifera 44.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 150 g/ha using postemergence protocol measured after 24 hr under green house conditions Brassica rapa subsp. oleifera 88.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 300 g/ha using postemergence protocol measured after 24 hr under green house conditions Brassica rapa subsp. oleifera 94.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 600 g/ha using postemergence protocol measured after 24 hr under green house conditions Brassica rapa subsp. oleifera 98.0 %
Herbicidal activity against Digitaria adscendens assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions Digitaria 83.0 %
Herbicidal activity against Digitaria adscendens assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions Digitaria 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions Echinochloa crus-galli 67.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions Echinochloa crus-galli 94.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions Amaranthus retroflexus 90.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions Brassica rapa subsp. oleifera 98.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions Brassica rapa subsp. oleifera 71.0 %
Inhibition of chlorophyll in Spirodela polyrhiza fronds at 10 ug/mL using light intensity of 45 uE/m2/s measured after 7 days Spirodela polyrhiza 94.0 %
Inhibition of colored carotenoid formation in transgenic Nicotiana tabacum (tobacco) ET4-208 Nicotiana tabacum 100000.0 nM
Inhibition of colored carotenoid formation in Nicotiana tabacum (tobacco) Nicotiana tabacum 38.0 nM
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition at 75 g /ha measured after 24 days by spray method Amaranthus retroflexus 41.0 %
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition at 150 g /ha measured after 24 days by spray method Amaranthus retroflexus 70.0 %
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition at 300 g /ha measured after 24 days by spray method Amaranthus retroflexus 74.0 %
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition at 600 g /ha measured after 24 days by spray method Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition assessed as complete bleaching of leaves at 75 g /ha measured after 24 days by spray method Amaranthus retroflexus None
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition assessed as complete bleaching of leaves at 150 g /ha measured after 24 days by spray method Amaranthus retroflexus None
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition assessed as complete bleaching of leaves at 300 g /ha measured after 24 days by spray method Amaranthus retroflexus None
Post-emergence herbicidal activity against one-leaf stage Amaranthus retroflexus under greenhouse condition assessed as complete bleaching of leaves at 600 g /ha measured after 24 days by spray method Amaranthus retroflexus None
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition assessed as complete bleaching of leaves at 75 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera None
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition assessed as complete bleaching of leaves at 150 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera None
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition assessed as complete bleaching of leaves at 300 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera None
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition assessed as complete bleaching of leaves at 600 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera None
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition at 75 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera 44.0 %
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition at 150 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera 88.0 %
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition at 300 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera 94.0 %
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition at 600 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera 98.0 %
Post-emergence herbicidal activity against one-leaf stage of Digitaria adscendens under greenhouse condition at 750 g /ha measured after 24 days by spray method Digitaria 83.0 %
Post-emergence herbicidal activity against one-leaf stage of Echinochloa crus-galli (barnyard grass) under greenhouse condition at 750 g /ha measured after 24 days by spray method Echinochloa crus-galli 67.0 %
Post-emergence herbicidal activity against one-leaf stage of Amaranthus retroflexus under greenhouse condition at 750 g /ha measured after 24 days by spray method Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition at 750 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera 98.0 %
Pre-emergence herbicidal activity against Digitaria adscendens under greenhouse condition at 750 g /ha measured after 24 days by spray method Digitaria 100.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) under greenhouse condition at 750 g /ha measured after 24 days by spray method Echinochloa crus-galli 94.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 750 g /ha measured after 24 days by spray method Amaranthus retroflexus 90.0 %
Pre-emergence herbicidal activity against Brassica rapa subsp. oleifera under greenhouse condition at 750 g /ha measured after 24 days by spray method Brassica rapa subsp. oleifera 71.0 %
Bleaching herbicidal activity in Spirodela polyrhiza fronds cultured in compound-containing in medium assessed as chlorophyll inhibition at 1 ug/ml after 7 days Spirodela polyrhiza 90.0 %
Bleaching herbicidal activity in Spirodela polyrhiza fronds cultured in compound-containing in medium assessed as chlorophyll inhibition at 10 ug/ml after 7 days Spirodela polyrhiza 94.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1425995
FDA SRS 3T8D1VDO6K
PubChem 91735
SureChEMBL SCHEMBL22023
ZINC ZINC04110301
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