ALPHA-ENDOSULFAN

/static/temp/default.svg Search structure
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 RDYMFSUJUZBWLH-IOPZMNTHSA-N
Smiles ClC1=C(Cl)[C@@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl
InChI
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl6O3S
Molecular Weight 406.93
AlogP 2.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 54.74
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Root bioconcentration factor assessed as compound concentration in tomato plant dry mass to compound concentration in soil dry mass after 60 to 151 days post germination None 4.3
Root bioconcentration factor assessed as compound concentration in tomato plant dry mass to compound concentration in soil dry mass after 16 to 59 days post germination None 18.6
Root bioconcentration factor assessed as compound concentration in tomato plant dry mass to compound concentration in soil dry mass after 1 to 15 days post germination None 10.0
Drug uptake in Solanum lycopersicum (tomato) fruit peel after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 12.3 ng/g
Drug uptake in Solanum lycopersicum (tomato) fruit flesh after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 4.5 ng/g
Octanol-water partition coefficient, log KOW of the compound None 4.0
Drug uptake in Solanum lycopersicum (tomato) root after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 0.3 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 0.9 ng/g
Drug uptake in Solanum lycopersicum (tomato) root after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 1.3 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 3.5 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 0.9 ng/g
Drug uptake in Solanum lycopersicum (tomato) root after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 0.8 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 1.5 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 1.2 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 1.0 ng/g
Selectivity ratio of IC50 for recombinant human GABA receptor to IC50 for housefly GABA receptor None 0.73
Insecticidal activity against topically-treated Musca domestica (house fly) Musca domestica 5.5 mg.kg-1
Toxicity in ip dosed Mus musculus (mouse) Mus musculus 10.0 mg.kg-1
Inhibition of recombinant Homo sapiens (human) GABA receptor Homo sapiens 7.3 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA rho1 receptor Homo sapiens 800.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1 receptor Homo sapiens 117.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor Homo sapiens 40.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3gamma2 receptor Homo sapiens 16.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3 receptor Homo sapiens 8.3 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3gamma2 receptor Homo sapiens 4.6 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3 receptor Homo sapiens 4.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA beta3 receptor Homo sapiens 0.47 nM
Inhibition of Musca domestica (house fly) GABA receptor Musca domestica 10.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1890408
PubChem 12309465
CONTENTS