(E)-4-ETHOXY-4-OXOBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE

/static/temp/default.svg Search structure
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 POOBUTPAWIUQLD-ONEGZZNKSA-N
Smiles CCOC(=O)\C=C\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
InChI
InChI=1S/C20H15ClF3NO7/c1-2-30-18(26)4-3-9-31-19(27)14-11-13(6-7-16(14)25(28)29)32-17-8-5-12(10-15(17)21)20(22,23)24/h3-8,10-11H,2,9H2,1H3/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15ClF3NO7
Molecular Weight 473.78
AlogP 5.48
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 11.0
Polar Surface Area 107.65
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 100 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 100 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 60.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 100 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 55.0 %
Crop selectivity index, ratio of LD10 for soybean to LD90 for velvetleaf None 3.2
Inhibition of protoporphyrinogen IX oxidase None 229.09 nM
Toxicity against Triticum aestivum (wheat) at 100 g/hm2 postemergent application after 2 weeks Triticum aestivum 25.0 %
Toxicity against Triticum aestivum (wheat) at 25 g/hm2 postemergent application after 2 weeks Triticum aestivum 10.0 %
Toxicity against Glycine max (soybean) at 100 g/hm2 postemergent application after 2 weeks Glycine max 10.0 %
Toxicity against Glycine max (soybean) at 25 g/hm2 postemergent application after 2 weeks Glycine max 5.0 %
Toxicity against Glycine max (soybean) at postemergent application after 2 weeks Glycine max 63.0 g/hm2
Herbicidal activity against Abutilon theophrasti (velvetleaf) at postemergent application after 2 weeks Abutilon theophrasti 19.4 g/hm2
Herbicidal activity against Xanthium strumarium (cocklebur) at 25 g/hm2 postemergent application after 2 weeks Xanthium strumarium 40.0 %
Herbicidal activity against Xanthium strumarium (cocklebur) at 100 g/hm2 postemergent application after 2 weeks Xanthium strumarium 98.0 %
Herbicidal activity against Xanthium strumarium (cocklebur) at 40 g/hm2 postemergent application after 2 weeks Xanthium strumarium 70.0 %
Herbicidal activity against Commelina communis (Asiatic dayflower) at 100 g/hm2 post-emergent application after 2 weeks Commelina communis 95.0 %
Herbicidal activity against Commelina communis (Asiatic dayflower) at 25 g/hm2 post-emergent application after 2 weeks Commelina communis 35.0 %
Herbicidal activity against Commelina communis (Asiatic dayflower) at 40 g/hm2 post-emergent application after 2 weeks Commelina communis 70.0 %
Herbicidal activity against Amaranthus retroflexus at 40 g/hm2 postemergent application after 2 weeks Amaranthus retroflexus 95.0 %
Herbicidal activity against Portulaca oleracea at 40 g/hm2 postemergent application after 2 weeks Portulaca oleracea 95.0 %
Herbicidal activity against Cenchrus americanus at 40 g/hm2 postemergent application after 2 weeks Cenchrus americanus 70.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 25 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 65.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 30 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 95.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 120 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 99.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 480 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 100.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 40 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 95.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 25 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 5.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 120 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 80.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 30 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 60.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 480 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 90.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 40 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 70.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 25 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 30 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 40.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 120 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 40 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 70.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 480 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 70.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228654
PubChem 56650112
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