UNII 3CD7UKN224
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 AFCCDDWKHLHPDF-UHFFFAOYSA-M
Smiles [Na+].CNC(=S)[S-]
InChI
InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H4NNaS2
Molecular Weight 129.18
AlogP 1.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 82.92
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 5.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne javanica (root-knot nematode) infected in cucumber field assessed as reduction in root gallling at 5 kg/ha by field plot 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 3.65 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 2.12 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 93.39 %
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 72.23 %

Cross References

Resources Reference
ChEMBL CHEMBL2251719
FDA SRS 3CD7UKN224
PubChem 5366415
SureChEMBL SCHEMBL22057