(E)-4-(2-HYDROXYPHENYLTHIO)BUT-1-ENYLPHOSPHONIC ACID

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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 GHNIEXOPSISMGX-XVNBXDOJSA-N
Smiles Oc1ccccc1SCC\C=C\P(=O)(O)O
InChI
InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13O4PS
Molecular Weight 260.25
AlogP 1.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 112.87
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Salmonella enterica subsp. enterica serovar Typhimurium
- 570 - - -

Cross References

Resources Reference
ChEMBL CHEMBL77996
PDB HE1
PubChem 444721
SureChEMBL SCHEMBL6510005
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