(3-hydroxy-2-oxopropoxy)phosphonic acid

• ChemBase ID: 3929
• Molecular Formular: C3H7O6P
• Molecular Mass: 170.057841
• Monoisotopic Mass: 169.99802457
• SMILES: OCC(=O)COP(=O)(O)O
• Canonical SMILES: OCC(=O)COP(=O)(O)O
• InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
• InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxy-2-oxopropoxy)phosphonic acid
• IUPAC Traditional name: DHAP
• Synonyms: 1,3-Dihydroxyacetonephosphate

Database IDs

• PubChem SID: 46507359; 160967364
• PubChem CID: 668

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1902796
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.098508
• LogD (pH = 7.4): -5.2087917
• Log P: -1.6517823
• Molar Refractivity: 30.4721 cm^3
• Polarizability: 12.354009 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.49
• LOG S: -0.89
• Solubility (Water): 2.19e+01 g/l

DETAILS

DrugBank - DB04326

• Drug Groups: experimental
• Description: An important intermediate in lipid biosynthesis and in glycolysis. [PubChem]