[1-hydroxy-1-phosphono(2H3)ethyl]phosphonic acid

• ChemBase ID: 168822
• Molecular Formular: C2H8O7P2
• Molecular Mass: 206.028242
• Monoisotopic Mass: 205.97452586
• SMILES: C(C)(O)(P(=O)(O)O)P(=O)(O)O
• Canonical SMILES: CC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
• InChIKey: DBVJJBKOTRCVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-hydroxy-1-phosphono(^2H₃)ethyl]phosphonic acid
• IUPAC Traditional name: 1-hydroxy-1-phosphono(^2H₃)ethylphosphonic acid
• Synonyms: P,P'-(1-Hydroxyethylidene)bisphosphonic Acid-d3; 1-Hydroxyethane-1,1-diphosphonic Acid-d3; (1-Hydroxyethylidene)-1,1-diphosphonic Acid-d3; Acetodiphosphonic Acid-d3; Acidum Etidronicum-d3; (Ethane-d3)-1-hydroxy-1,1-diphosphonic Acid; Ethidronate-d3; Ethydronate-d3; Etidronate-d3; Feliox 115-d3; Feliox 115A-d3; Oxyethylidenediphosphonic Acid-d3; RP 61-d3; Sequion 10H-d3; Sone 16-d3; Tecquest 360-d3; Terpil SL-d3; Turpinal SL-d3; Turpinal SLR-d3; Unihib 106-d3; Wayplex-d3; Xidifon-d3; Xidiphone-d3; Xydiphone-d3; Etidronic Acid-d3

Database IDs

• CAS Number: 358730-93-5
• PubChem SID: 162262954
• PubChem CID: 45039236

CALCULATED PROPERTIES

• Acid pKa: 0.6962425
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.886243
• LogD (pH = 7.4): -7.207523
• Log P: -2.2774973
• Molar Refractivity: 34.511 cm^3
• Polarizability: 14.175921 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E935002

Labelled Etidronic Acid (E935000). Etidronic acid is used as a calcium regulator. Etidronic acid is a bisphosphonate antiresorptive agent.

REFERENCES

• Francis, M.D., et al.: Science, 165, 1264 (1969)
• Jowsey, J., et al.: J. Lab. Clin. Med. , 76, 126 (1969)
• Altman, R.D.: N. Engl. J. Med., 79, 583 (1985)