2-(phosphonooxy)acetic acid

• ChemBase ID: 2447
• Molecular Formular: C2H5O6P
• Molecular Mass: 156.031261
• Monoisotopic Mass: 155.98237451
• SMILES: OC(=O)COP(=O)(O)O
• Canonical SMILES: OC(=O)COP(=O)(O)O
• InChI: InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
• InChIKey: ASCFNMCAHFUBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phosphonooxy)acetic acid
• IUPAC Traditional name: phosphoglycolic acid
• Synonyms: 2-Phosphoglycolic Acid

Database IDs

• CAS Number: 13147-57-4
• PubChem SID: 46506266; 160965898
• PubChem CID: 529

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1431597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.4884152
• LogD (pH = 7.4): -7.932959
• Log P: -1.1641598
• Molar Refractivity: 25.2188 cm^3
• Polarizability: 10.460364 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.26
• LOG S: -0.93
• Solubility (Water): 1.84e+01 g/l

DETAILS

DrugBank - DB02726

Drug information: experimental