(1-hydroxy-1-phosphonoheptyl)phosphonic acid

• ChemBase ID: 4486
• Molecular Formular: C7H18O7P2
• Molecular Mass: 276.161142
• Monoisotopic Mass: 276.05277618
• SMILES: CCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: CCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
• InChIKey: IJEGNOYPWRBKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-hydroxy-1-phosphonoheptyl)phosphonic acid
• IUPAC Traditional name: 1-hydroxy-1-phosphonoheptylphosphonic acid
• Synonyms: (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

Database IDs

• PubChem SID: 160967918; 99443301
• PubChem CID: 5276520

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6912523
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.644009
• LogD (pH = 7.4): -4.967734
• Log P: -0.035125185
• Molar Refractivity: 57.5906 cm^3
• Polarizability: 23.028385 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.15
• LOG S: -1.4
• Solubility (Water): 1.10e+01 g/l

DETAILS

DrugBank - DB06830

Drug information: experimental