tris(λ2-lead(2+) ion) 2-(carboxymethyl)-2-hydroxybutanedioate 2-hydroxypropane-1,2,3-tricarboxylate trihydrate

• ChemBase ID: 153102
• Molecular Formular: C12H17O17Pb3+
• Molecular Mass: 1054.85318
• Monoisotopic Mass: 1056.97653008
• SMILES: C(C(=O)[O-])C(C(=O)[O-])(CC(=O)[O-])O.OC(=O)CC(CC(=O)[O-])(C(=O)[O-])O.O.O.O.[Pb+2].[Pb+2].[Pb+2]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)CC(C(=O)[O-])(CC(=O)O)O.O.O.O.[Pb+2].[Pb+2].[Pb+2]
• InChI: InChI=1S/2C6H8O7.3H2O.3Pb/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H2;;;/q;;;;;3*+2/p-5
• InChIKey: GMPMGSCJCDAUMP-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(λ^2-lead(2+) ion) 2-(carboxymethyl)-2-hydroxybutanedioate 2-hydroxypropane-1,2,3-tricarboxylate trihydrate
• IUPAC Traditional name: tris(λ^2-lead(2+) ion) 2-(carboxymethyl)-2-hydroxybutanedioate citrate trihydrate
• Synonyms: Citric acid lead salt; Lead(II) citrate tribasic trihydrate

Database IDs

• CAS Number: 6107-83-1
• EC Number: 208-141-1
• MDL Number: MFCD00150456
• Beilstein Number: 3920957
• PubChem SID: 162247242; 24849294
• PubChem CID: 71311586

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2291
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 61-20/22-33-50/53-62
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H332-H360Df-H373-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2291 6.1/PG 3

Product Information

• Grade: for electron microscopy; purum
• Linear Formula: (C6H5O7)2Pb3 · 3H2O

DETAILS

Sigma Aldrich - 15326

Application
Citric acid lead salt has been used in a study to assess relationships between erosive damage to teeth and high intake of sports drinks. Citric acid lead salt has also been used in a study to investigate the effects of low-molecular-weight organic acids (LMWOAs) and residence time on desorption of Cu, Cd, and Pb from two typical Chinese soils.