(1-hydroxy-1-phosphonododecyl)phosphonic acid

• ChemBase ID: 5506
• Molecular Formular: C12H28O7P2
• Molecular Mass: 346.294042
• Monoisotopic Mass: 346.1310265
• SMILES: CCCCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: CCCCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)
• InChIKey: KKVZONPEMODBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-hydroxy-1-phosphonododecyl)phosphonic acid
• IUPAC Traditional name: 1-hydroxy-1-phosphonododecylphosphonic acid
• Synonyms: (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

Database IDs

• PubChem SID: 160968934; 99444344
• PubChem CID: 4395717

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6912523
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.5428133
• LogD (pH = 7.4): -2.8665378
• Log P: 2.0660708
• Molar Refractivity: 80.5956 cm^3
• Polarizability: 32.04547 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.57
• LOG S: -2.05
• Solubility (Water): 3.11e+00 g/l

DETAILS

DrugBank - DB07873

Drug information: experimental