{[ethoxy(hydroxy)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 1569
• Molecular Formular: C2H8O7P2
• Molecular Mass: 206.028242
• Monoisotopic Mass: 205.97452586
• SMILES: CCO[P@@](=O)(O)OP(=O)(O)O
• Canonical SMILES: CCO[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
• InChIKey: OJDJHGIXNZPZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[ethoxy(hydroxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: @ethyl dihydrogen diphosphate
• Synonyms: Ethyl Dihydrogen Diphosphate

Database IDs

• PubChem SID: 46508695; 160965026
• PubChem CID: 448674

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.760109
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.115143
• LogD (pH = 7.4): -5.750934
• Log P: -0.70713365
• Molar Refractivity: 34.7557 cm^3
• Polarizability: 14.440447 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.3
• LOG S: -1.2
• Solubility (Water): 1.30e+01 g/l

DETAILS

DrugBank - DB01798

Drug information: experimental