2,3-bis(phosphonooxy)propanoic acid

• ChemBase ID: 125204
• Molecular Formular: C3H8O10P2
• Molecular Mass: 266.037142
• Monoisotopic Mass: 265.95926972
• SMILES: O=P(O)(OC(C(=O)O)COP(=O)(O)O)O
• Canonical SMILES: OC(=O)C(OP(=O)(O)O)COP(=O)(O)O
• InChI: InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)
• InChIKey: XOHUEYCVLUUEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(phosphonooxy)propanoic acid
• IUPAC Traditional name: 2,3-bisphosphoglyceric acid
• Synonyms: 2,3-Diphosphoglyceric acid; 2,3-Diphosphoglycerate; 2,3-Bisphosphoglycerate; 2,3-Bisphosphoglyceric acid

Database IDs

• CAS Number: 138-81-8
• PubChem SID: 162219554
• PubChem CID: 61
• CHEBI ID: 17720
• Chemspider ID: 161681
• Wikipedia Title: 2,3-Bisphosphoglyceric_acid

CALCULATED PROPERTIES

• Acid pKa: 0.4809322
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -8.739837
• LogD (pH = 7.4): -12.565099
• Log P: -1.7658715
• Molar Refractivity: 42.1293 cm^3
• Polarizability: 17.66306 Å^3
• Polar Surface Area: 170.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R