PHENETHYLISOTHIOCYANATE

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Synonyms
UNII 6U7TFK75KV
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 IZJDOKYDEWTZSO-UHFFFAOYSA-N
Smiles S=C=NCCc1ccccc1
InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9NS
Molecular Weight 163.24
AlogP 2.92
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 44.45
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 11.0
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 6.96 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 4.15 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 79.63 %
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 60.75 %
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 134 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 76.7 %
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 67 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 70.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 670 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 82.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 335 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 57.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 67 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 55.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 34 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 12.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as sclerotial viability measured at 20 degC after 5 days Sclerotinia sclerotiorum 114000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 144000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 650000.0 nM
Fungitoxic activity in Sclerotinia sclerotiorum assessed as viability in volatile phase at 670 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as viability in volatile phase at 335 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 2011 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 469 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 670 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 335 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 201 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 66.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 67 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 26.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 34 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 2011 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 670 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 59.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 1340 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 92.5 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 603 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 24.3 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 469 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 670 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 469 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 64.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 335 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 51.3 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 67 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 42.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 34 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 24.3 %

Cross References

Resources Reference
ChEMBL CHEMBL151649
FDA SRS 6U7TFK75KV
PubChem 16741
SureChEMBL SCHEMBL156960
ZINC ZINC02022074
CONTENTS