(1-hydroxy-1-phosphonononyl)phosphonic acid

• ChemBase ID: 4585
• Molecular Formular: C9H22O7P2
• Molecular Mass: 304.214302
• Monoisotopic Mass: 304.0840763
• SMILES: CCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: CCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)
• InChIKey: COHUUYPEYRMWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-hydroxy-1-phosphonononyl)phosphonic acid
• IUPAC Traditional name: 1-hydroxy-1-phosphonononylphosphonic acid
• Synonyms: (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

Database IDs

• PubChem SID: 160968017; 99443402
• PubChem CID: 5276507

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6912523
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.803531
• LogD (pH = 7.4): -4.1272554
• Log P: 0.8053532
• Molar Refractivity: 66.7926 cm^3
• Polarizability: 26.622293 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.7
• LOG S: -1.57
• Solubility (Water): 8.20e+00 g/l

DETAILS

DrugBank - DB06931

Drug information: experimental