BETA-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-BRZMKDEISA-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?/m0/s1

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 15.0
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 15.0
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 50.0
Drug uptake in Solanum lycopersicum (tomato) fruit peel after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 10.8 ng/g
Drug uptake in Solanum lycopersicum (tomato) fruit flesh after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 6.6 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 0.9 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 1.6 ng/g
Drug uptake in Solanum lycopersicum (tomato) root after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 0.9 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 3.3 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 3.2 ng/g
Drug uptake in Solanum lycopersicum (tomato) root after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 2.0 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 2.9 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 1.1 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 1.1 ng/g

Cross References

Resources Reference
ChEMBL CHEMBL2272379
PubChem 12309467
CONTENTS