S,S'-BUTANE-1,4-DIYL O,O,O',O'-TETRAETHYL DIPHOSPHOROTHIOATE

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Molecule Category Free-form
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 ZTKWGESWIBSOPZ-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCCCCSP(=O)(OCC)OCC
InChI
InChI=1S/C12H28O6P2S2/c1-5-15-19(13,16-6-2)21-11-9-10-12-22-20(14,17-7-3)18-8-4/h5-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H28O6P2S2
Molecular Weight 394.42
AlogP 2.64
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 15.0
Polar Surface Area 141.28
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 106780 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- 8070 - - -
Musca domestica
- 106780 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2252840
PubChem 76311953
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