ethoxyphosphonic acid

• ChemBase ID: 3465
• Molecular Formular: C2H7O4P
• Molecular Mass: 126.048341
• Monoisotopic Mass: 126.00819533
• SMILES: CCOP(=O)(O)O
• Canonical SMILES: CCOP(=O)(O)O
• InChI: InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
• InChIKey: ZJXZSIYSNXKHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethoxyphosphonic acid
• IUPAC Traditional name: ethyl dihydrogen phosphate
• Synonyms: Ethyl Dihydrogen Phosphate

Database IDs

• PubChem SID: 160966904; 46508637
• PubChem CID: 74190

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8043156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6613705
• LogD (pH = 7.4): -3.3303218
• Log P: -0.28533515
• Molar Refractivity: 23.8828 cm^3
• Polarizability: 9.609604 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.27
• LOG S: -0.64
• Solubility (Water): 2.90e+01 g/l

DETAILS

DrugBank - DB03822

Drug information: experimental