BENZYL ISOTHIOCYANATE

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Synonyms
UNII 871J6YOR8Q
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 MDKCFLQDBWCQCV-UHFFFAOYSA-N
Smiles S=C=NCc1ccccc1
InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7NS
Molecular Weight 149.21
AlogP 2.6
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 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate compound treated as vapor at 25 +/- 2 degC Meloidogyne javanica 8.55 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 4.48 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 70.25 %
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 32.25 %
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 150 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 63.3 %
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 75 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 36.7 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 751 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 92.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 375 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 72.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 75 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 62.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 38 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 55.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as sclerotial viability measured at 20 degC after 5 days Sclerotinia sclerotiorum 75100.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 60100.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 676000.0 nM
Fungitoxic activity in Sclerotinia sclerotiorum assessed as viability in volatile phase at 225 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 contact phase at 2252 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 contact phase at 1501 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 751 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 525 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 germination in volatile phase at 751 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 375 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 225 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 75 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 53.3 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 38 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 6.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2252 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 1501 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 751 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 676 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 37.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 525 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 5.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 751 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 525 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 375 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 78.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 75 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 71.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 38 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 35.0 %

Cross References

Resources Reference
ChEMBL CHEMBL55285
FDA SRS 871J6YOR8Q
PubChem 2346
SureChEMBL SCHEMBL44145
ZINC ZINC01529592
CONTENTS