(2-oxoethyl)phosphonic acid

• ChemBase ID: 2872
• Molecular Formular: C2H5O4P
• Molecular Mass: 124.032461
• Monoisotopic Mass: 123.99254527
• SMILES: OP(=O)(O)CC=O
• Canonical SMILES: O=CCP(=O)(O)O
• InChI: InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
• InChIKey: YEMKIGUKNDOZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxoethyl)phosphonic acid
• IUPAC Traditional name: phosphonoacetaldehyde
• Synonyms: Phosphonoacetaldehyde

Database IDs

• PubChem SID: 46504576; 160966319
• PubChem CID: 490

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6883643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.16311
• LogD (pH = 7.4): -4.240117
• Log P: -1.8696854
• Molar Refractivity: 22.7086 cm^3
• Polarizability: 9.036036 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.1
• LOG S: -0.73
• Solubility (Water): 2.32e+01 g/l

DETAILS

DrugBank - DB03174

Drug information: experimental