1-hydroxy-3-(phosphonatooxy)propan-2-one

• ChemBase ID: 127042
• Molecular Formular: C3H5O6P--
• Molecular Mass: 168.041961
• Monoisotopic Mass: 167.98237451
• SMILES: [O-]P(=O)([O-])OCC(=O)CO
• 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)/p-2
• InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(phosphonatooxy)propan-2-one
• IUPAC Traditional name: dihydroxyacetone phosphate
• Synonyms: Dihydroxyacetone phosphate; DHAP; Dihydroxyacetone phosphate

Database IDs

• CAS Number: 57-04-5
• PubChem SID: 162221365
• PubChem CID: 4643300
• CHEBI ID: 57642
• Chemspider ID: 3833110
• Wikipedia Title: Dihydroxyacetone_phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.1902796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.098508
• LogD (pH = 7.4): -5.2087917
• Log P: -1.6517823
• Molar Refractivity: 28.2287 cm^3
• Polarizability: 12.113257 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true