dihydrogen phosphate

• ChemBase ID: 2544
• Molecular Formular: H2O4P-
• Molecular Mass: 96.987241
• Monoisotopic Mass: 96.96907017
• SMILES: OP(=O)(O)[O-]
• Canonical SMILES: [O-]P(=O)(O)O
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen phosphate
• IUPAC Traditional name: dihydrogenphosphate ion
• Synonyms: Dihydrogenphosphate Ion

Database IDs

• CAS Number: 29505-79-1
• PubChem SID: 46507047; 160965994
• PubChem CID: 1003

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 13.5302 cm^3
• Polarizability: 5.806723 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB02831

Drug information: experimental