ACIFLUORFEN

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Synonyms
UNII OI60IB203A
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 NUFNQYOELLVIPL-UHFFFAOYSA-N
Smiles OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
InChI
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7ClF3NO5
Molecular Weight 361.66
AlogP 4.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 92.35
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 100 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 85.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 100 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 10.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 100 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 25.0 %
Crop selectivity index, ratio of LD10 for soybean to LD90 for velvetleaf None 3.4
Inhibition of protoporphyrinogen IX oxidase None 30902.95 nM
Toxicity against Triticum aestivum (wheat) at 400 g/hm2 postemergent application after 2 weeks Triticum aestivum 15.0 %
Toxicity against Triticum aestivum (wheat) at 100 g/hm2 postemergent application after 2 weeks Triticum aestivum 0.0 %
Toxicity against Glycine max (soybean) at 400 g/hm2 postemergent application after 2 weeks Glycine max 10.0 %
Toxicity against Glycine max (soybean) at 100 g/hm2 postemergent application after 2 weeks Glycine max 5.0 %
Toxicity against Glycine max (soybean) at postemergent application after 2 weeks Glycine max 461.8 g/hm2
Herbicidal activity against Abutilon theophrasti (velvetleaf) at postemergent application after 2 weeks Abutilon theophrasti 137.4 g/hm2
Herbicidal activity against Xanthium strumarium (cocklebur) at 100 g/hm2 postemergent application after 2 weeks Xanthium strumarium 80.0 %
Herbicidal activity against Xanthium strumarium (cocklebur) at 400 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 60.0 %
Herbicidal activity against Commelina communis (Asiatic dayflower) at 400 g/hm2 post-emergent application after 2 weeks Commelina communis 70.0 %
Herbicidal activity against Amaranthus retroflexus at 400 g/hm2 postemergent application after 2 weeks Amaranthus retroflexus 95.0 %
Herbicidal activity against Portulaca oleracea at 400 g/hm2 postemergent application after 2 weeks Portulaca oleracea 95.0 %
Herbicidal activity against Cenchrus americanus at 400 g/hm2 postemergent application after 2 weeks Cenchrus americanus 70.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 400 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 70.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 40 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 50.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 200 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 95.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 1000 g/hm2 postemergent application after 2 weeks Abutilon theophrasti 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 400 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 70.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 200 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 40 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 1000 g/hm2 postemergent application after 2 weeks Digitaria sanguinalis 10.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 400 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 70.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 40 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 20.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 200 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 1000 g/hm2 postemergent application after 2 weeks Echinochloa crus-galli 90.0 %
Octanol-water partition coefficient, log P of the compound None 0.223
Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane production after 20 hr Scenedesmus acutus 1023.29 nM
Growth inhibition of Scenedesmus acutus assessed as changes in packed cell volume Scenedesmus acutus 5754.4 nM
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectroscopy Scenedesmus acutus 1862.09 nM
Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings homogenates assessed as protoporphyrinogen IX formation by spectrophotometry Zea mays 199.53 nM
Lipophilicity, log P of the compound None 3.7

Cross References

Resources Reference
ChEMBL CHEMBL222440
FDA SRS OI60IB203A
PDB ACJ
PubChem 44073
SureChEMBL SCHEMBL38929
CONTENTS