(E)-4-(2-HYDROXYPHENYLSULFONYL)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 ABLADPNKDJTEQR-XVNBXDOJSA-N
Smiles Oc1ccccc1S(=O)(=O)CC\C=C\P(=O)(O)O
InChI
InChI=1S/C10H13O6PS/c11-9-5-1-2-6-10(9)18(15,16)8-4-3-7-17(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13O6PS
Molecular Weight 292.25
AlogP 0.61
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 130.09
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Salmonella enterica subsp. enterica serovar Typhimurium
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Cross References

Resources Reference
ChEMBL CHEMBL77916
PubChem 44314084
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