UNII E070T0J4TU
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 OWRSHPAYDYCHSJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)\N=C\1/NCCN1Cc2cnc(Cl)s2
InChI
InChI=1S/C7H8ClN5O2S/c8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,1-2,4H2,(H,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8ClN5O2S
Molecular Weight 261.69
AlogP 2.65
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 114.57
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Hydrophobicity, log P of the compound in octanol-water by shaking-flask method None 0.61
Toxic effect in Periplaneta americana (American cockroach) assessed as paralyzed insects after 24 hr of abdomen compound injection by insecticidal assay Periplaneta americana 8.42
Neuroblocking activity in Periplaneta americana (American cockroach) nicotinic acetylcholine receptor in abdominal fifth and sixth ganglia nerve assessed as neuroblocking concentration by neurophysiological test Periplaneta americana 5.97
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L) Trichogramma nubilale 0.4
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 636.5 mgAi/L Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 75.27 mgAi/L
Hydrophobicity, log P of the compound in octanol-water by shaking-flask method None 0.61
Toxic effect in Periplaneta americana (American cockroach) assessed as paralyzed insects after 24 hr of abdomen compound injection by insecticidal assay Periplaneta americana 9.62
Neuroblocking activity in Periplaneta americana (American cockroach) nicotinic acetylcholine receptor in abdominal fifth and sixth ganglia nerve assessed as neuroblocking concentration by neurophysiological test Periplaneta americana 5.97
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in compound treated germinated rice seedlings assessed as mortality measured after 5 days Nephotettix cincticeps 0.32 ppm
Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay Drosophila melanogaster 17.0 nM
Displacement of [3H]IMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 90 min by filter binding assay Musca domestica 12.0 nM
Displacement of [3H]IMI from nicotinic acetylcholine receptor in Aphis craccivora (cowpea aphid) whole body membrane after 90 min by filter binding assay Aphis craccivora 8.2 nM
Displacement of [3H]IMI from nicotinic acetylcholine receptor in Myzus persicae (green peach aphid) whole body membrane after 90 min by filter binding assay Myzus persicae 21.0 nM
Lipophilicity, log P of the compound None 0.61
Neuroblocking potency in Periplaneta americana (American cockroach) central nerve cord Periplaneta americana 5.97
Hydrophobicity, log K of the compound by HPLC None 0.28
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing measured per insect at 25 to 28 degC for 24 hr in presence of piperonyl butoxide Periplaneta americana 9.07
Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method relative to 100 uM ACh Periplaneta americana 0.3
Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method Periplaneta americana 1584.89 nM

Cross References

Resources Reference
ChEMBL CHEMBL2251730
FDA SRS E070T0J4TU
PubChem 184601
SureChEMBL SCHEMBL238122