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Experimental data for molecule 94

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
94 5862 Cysteine C3H7NO2S 121.154 0 52-90-4 XUJNEKJLAYXESH-REOHCLBHSA-N C(C(C(=O)O)N)S (2R)-2-amino-3-sulfanylpropanoic acid


Stability Constants

MolID Name Metal Constant Species Reactants T (°C) Ionic Strength (M) Electrolyte logβ (or logK) ΔrH° (kcal/mol) ΔrS° (kcal/mol) ΔrG° (kcal/mol) Ref. for Thermal Dynamics Data
94 Cysteine Hg2+ logβ ML M; L 25 0.1 NaCl 14.4 04MSM
94 Cysteine Hg2+ logβ ML M; L 25 0.0 NaI 35.73 11CFFS
94 Cysteine Hg2+ logβ MLH M; L; H 25 0.0 NaI 43.83 11CFFS
94 Cysteine Hg2+ logβ MLH2 M; L; H; H 25 0.0 NaI 46.12 11CFFS
94 Cysteine Hg2+ logβ ML2 M; L; L 25 0.0 NaI 44.55 11CFFS
94 Cysteine Hg2+ logβ ML2H M; L; L; H 25 0.0 NaI 53.97 11CFFS
94 Cysteine Hg2+ logβ ML2H2 M; L; L; H; H 25 0.0 NaI 62.04 11CFFS
94 Cysteine Hg2+ logβ ML M; L 23 0.025 None 20.5 53P
94 Cysteine Hg2+ logβ ML2 M; L; L 25 0.1 KNO3 43.57 53SK
94 Cysteine Hg2+ logβ ML2H M; L; L; H 25 0.1 KNO3 54.37 53SK
94 Cysteine Hg2+ logβ ML2H2 M; L; L; H; H 25 0.1 KNO3 61.79 53SK
94 Cysteine Hg2+ logβ ML M; L 25 0.1 KNO3 14.21 64LM
94 Cysteine Hg2+ logβ ML2 M; L; L 25 1.0 KNO3 41.80 83DQ
94 Cysteine Hg2+ logβ ML2H M; L; L; H 25 0.1 NaNO3 8.94 86S
94 Cysteine Hg2+ logβ ML2H2 M; L; L; H; H 25 0.1 NaNO3 16.31 86S


Solvation Free Energy

MolID Name ΔGsolv (kcal/mol) Reference


pKa

MolID Name Species pKa T (°C) Ionic Strength (M) Electrolyte Ref. for pKa ΔrH° (kcal/mol) ΔrS° (kcal/mol) ΔrG° (kcal/mol) Ref. for Thermal Dynamics Data
94 Cysteine HL 10.74 25 NH4NO3 04MSM None
94 Cysteine H2L 8.36 25 NH4NO3 04MSM None
94 Cysteine H3L 1.7 25 NH4NO3 04MSM None
94 Cysteine HL 10.87 25 0.0 None 11CFFS None
94 Cysteine HL 8.52 25 0.0 None 11CFFS None
94 Cysteine HL 2.29 25 0.0 None 11CFFS None


References

RefID Reference
04MSM Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8
11CFFS Cardiano, P.; Falcone, G.; Foti, C.; Sammartano, S. Sequestration of Hg2+ by Some Biologically Important Thiols, J. Chem. Eng. Data, 2011, 56, 4741.
64LM Lenz, G.; Martell, A. Metal chelates of some sulfur-containing amino acids. Biochemistry 1964, 3, 745–750.
53P Perkins,D.J. A study of the effect of amino acid structure on the stabilities of the complexes formed with metals of group II of the periodic classification. Biochem. J. 1953, 55, 649–652.
53SK Stricks, W.; Kolthoff, I. Reactions between mercuric mercury and cysteine and glutathione. Apparent dissociation constants, heats and entropies of formation of various forms of mercuric mercapto-cysteine and glutathione. J. Am. Chem. Soc. 1953, 75, 5673–5681.
83DQ Dubey, K. P.; Qazi, M. A. Studies on the complexes of mer- cury (II) with L-2-amino-3-mercaptopropionic acid and thiomalic acid. Proc. Nat. Acad. Sci. India 1983, 53 (4), 342–346.
86S Shoukry, M.M. Acid-base equilibria of mercury(II) complexes of sulfhydryl compounds. Egypt J. Chem. 1986, 28 (5), 443–445.