ALLYL ISOTHIOCYANATE

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Synonyms
UNII BN34FX42G3
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 ZOJBYZNEUISWFT-UHFFFAOYSA-N
Smiles C=CCN=C=S
InChI
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5NS
Molecular Weight 99.15
AlogP 1.63
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 44.45
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 6.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against third-instar larval stage of Tribolium confusum (confused flour beetle) assessed as numerous mitochondria with few cristae, reduced electron density, matrix rarefaction and vacuolization of the mitochondrial matrix in regenerative nidi cells of the midgut at LC20 applied as fumes measured after 24 hr by electron microscopic analysis Tribolium confusum None
Insecticidal activity against third-instar larval stage of Tribolium confusum (confused flour beetle) assessed as numerous mitochondria with few cristae, reduced electron density, matrix rarefaction and vacuolization of the mitochondrial matrix in columnar cells of the midgut at LC20 applied as fumes measured after 24 hr by electron microscopic analysis Tribolium confusum None
Insecticidal activity against third-instar larval stage of Tribolium confusum (confused flour beetle) assessed as enlarged mitochondria with reduced quantity of cristae, lower electron dense matrix, vacuolization and rarefaction of mitochondrial matrix in the epithelial cells of epidermal layer in the integument at LC20 applied as fumes measured after 24 hr by electron microscopic analysis Tribolium confusum None
Insecticidal activity against third-instar larval stage of Tribolium confusum (confused flour beetle) assessed as vacuolization of mitochondrial matrix, nucleus with well distributed chromatin, enlarged mitochondria with few cristae, reduced electron density, matrix rarefaction in the epithelial cells of epidermal layer in the integument at LC50 applied as fumes measured after 24 hr by electron microscopic analysis Tribolium confusum None
Insecticidal activity against third-instar larval stage of Tribolium confusum (confused flour beetle) assessed as morphological changes in anterior, posterior and middle regions of midgut with attatched malphigian tubules applied as vapours measured after 24 hr by light microscopy Tribolium confusum None
Insecticidal activity against third-instar larval stage of Tribolium confusum (confused flour beetle) assessed as change in the integument colour to dark in the middle area with slight effect toward both ends applied as vapour measured after 24 hr by light microscopic analysis Tribolium confusum None
Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 11.3 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 100.0 %
Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 11.3 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 100.0 %
Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 11.3 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 100.0 %
Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 9.4 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 93.0 %
Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 9.4 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 100.0 %
Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 9.4 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 100.0 %
Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 4.3 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 48.0 %
Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 4.3 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 70.0 %
Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 4.3 microl/L air at 85% EC formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 100.0 %
Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC wettable formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Plodia interpunctella 5.0 uL/L Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC wettable formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Plodia interpunctella 2.3 uL/L
Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 9.9 uL/L Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 5.5 uL/L
Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 7.8 uL/L Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 4.2 uL/L
Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC wettable formulation fumigated for 72 hr applied as fumes after 7 days by fumigation bioassay Sitophilus oryzae 3.7 uL/L Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC wettable formulation fumigated for 72 hr applied as fumes after 7 days by fumigation bioassay Sitophilus oryzae 2.2 uL/L
Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Plodia interpunctella 8.7 uL/L Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Plodia interpunctella 3.7 uL/L
Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 14.1 uL/L Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 7.1 uL/L
Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 12.8 uL/L Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 5.5 uL/L
Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 2.7 uL/L Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC wettable formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 4.2 uL/L
Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Plodia interpunctella 4.1 uL/L Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Plodia interpunctella 2.2 uL/L
Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 9.5 uL/L Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 4.7 uL/L
Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 6.6 uL/L Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 14 days by fumigation bioassay Tribolium confusum 3.7 uL/L
Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 3.4 uL/L Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 72 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 2.0 uL/L
Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Plodia interpunctella 7.7 uL/L Insecticidal activity against larvae of Plodia interpunctella (Indian meal moth ) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Plodia interpunctella 3.5 uL/L
Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 14.7 uL/L Insecticidal activity against larvae of Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 7.3 uL/L
Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 9.3 uL/L Insecticidal activity against adult Tribolium confusum (confused flour beetle) in broken wheat assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 14 days by fumigation bioassay Tribolium confusum 4.7 uL/L
Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 4.7 uL/L Insecticidal activity against adult Sitophilus oryzae (rice weevil) in wheat grain assessed as mortality at 85% EC dry formulation applied as fumes for 24 hr measured after 7 days by fumigation bioassay Sitophilus oryzae 2.6 uL/L
Nematicidal activity against Meloidogyne javanica (root-knot nematode) infected in cucumber field assessed as reduction in root gallling at 2 kg/ha by field plot experiment Meloidogyne javanica None
Nematicidal activity against Meloidogyne javanica (root-knot nematode) inoculated in cucumber plant assessed as reduction in Meloidogyne javanica (root-knot nematode)numbers at 0.5 to 2 ml/kg of soil dosed 7 days before planting by pot experiment Meloidogyne javanica None
Nematicidal activity against Meloidogyne javanica (root-knot nematode) inoculated in cucumber plant assessed as reduction in galls compound treated in soil 7 days before planting by pot experiment Meloidogyne javanica 0.49 ml
Nematicidal activity against Meloidogyne javanica (root-knot nematode) inoculated in cucumber plant assessed as reduction in galls at 2 ml/kg of soil dosed 7 days before planting by pot experiment Meloidogyne javanica None
Nematicidal activity against Meloidogyne javanica (root-knot nematode) inoculated in cucumber plant assessed as reduction in galls at 1 ml/kg of soil dosed 7 days before planting by pot experiment Meloidogyne javanica None
Nematicidal activity against Meloidogyne javanica (root-knot nematode) inoculated in cucumber plant assessed as reduction in galls at 0.5 ml/kg of soil dosed 7 days before planting by pot experiment Meloidogyne javanica None
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate compound treated as vapor at 25 +/- 2 degC Meloidogyne javanica 4.94 ug ml-1 Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate compound treated as vapor at 25 +/- 2 degC Meloidogyne javanica 2.76 ug.mL-1
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 72 hr Meloidogyne javanica 90.53 %
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 48 hr Meloidogyne javanica 70.12 %
Herbicidal activity against Trifolium repens at 75 g a.i./ha measured after 14 days relative to control Trifolium repens 13.33 %
Herbicidal activity against Dactylis glomerata at 75 g a.i./ha measured after 14 days relative to control Dactylis glomerata 40.12 %
Herbicidal activity against Cyperus iria at 75 g a.i./ha measured after 14 days relative to control Cyperus iria 32.59 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 75 g a.i./ha measured after 14 days relative to control Echinochloa crus-galli 25.86 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as sclerotial viability measured at 20 degC after 5 days Sclerotinia sclerotiorum None
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 71500.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 1060000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 3065 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungitoxic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 1020 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 714 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 3065 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2043 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 77.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 1022 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 45.5 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 920 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 37.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 715 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 32.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 1020 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 714 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 510 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 87.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 102 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 50.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 51 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 45.7 %

Cross References

Resources Reference
ChEMBL CHEMBL233248
FDA SRS BN34FX42G3
PDB UL9
PubChem 5971
SureChEMBL SCHEMBL41581
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