2-(3,4-dihydroxy-1-oxidopyridin-1-ium-2-yl)-3,4-dihydroxypyridin-1-ium-1-olate

• ChemBase ID: 128732
• Molecular Formular: C10H8N2O6
• Molecular Mass: 252.18032
• Monoisotopic Mass: 252.03823599
• SMILES: [O-][n+]1ccc(O)c(O)c1c1[n+]([O-])ccc(O)c1O
• Canonical SMILES: Oc1c(O)cc[n+](c1c1[n+]([O-])ccc(c1O)O)[O-]
• InChI: InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,13-16H
• InChIKey: JEWWXPOUSBVQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxy-1-oxidopyridin-1-ium-2-yl)-3,4-dihydroxypyridin-1-ium-1-olate
• IUPAC Traditional name: orellanine
• Synonyms: Orellanin; 2,2-bipyridine-3,3-4,4-tetrol-1,1-dioxide; 3,3',4,4'-Tetrahydroxy-2,2'-bipyridine-N,N'-dioxide; Orellanine

Database IDs

• CAS Number: 37338-80-0
• PubChem SID: 162223038
• PubChem CID: 89579
• Chemspider ID: 10266115
• Wikipedia Title: Orellanine

CALCULATED PROPERTIES

• Acid pKa: 6.987341
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6879294
• LogD (pH = 7.4): -2.3402138
• Log P: -1.6742727
• Molar Refractivity: 61.875 cm^3
• Polarizability: 22.995035 Å^3
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Main Hazard: Highly toxic