barium(2+) ion 3,4,5,6-tetraoxocyclohexane-1,2-bis(olate)

• ChemBase ID: 131065
• Molecular Formular: C6H2BaO6
• Molecular Mass: 307.40348
• Monoisotopic Mass: 307.89038478
• SMILES: C1(C(C(=O)C(=O)C(=O)C1=O)[O-])[O-].[Ba+2]
• Canonical SMILES: [O-]C1C([O-])C(=O)C(=O)C(=O)C1=O.[Ba+2]
• InChI: InChI=1S/C6H2O6.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-2H;/q-2;+2
• InChIKey: MEKOENHWVFJRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion 3,4,5,6-tetraoxocyclohexane-1,2-bis(olate)
• IUPAC Traditional name: barium(2+) ion 3,4,5,6-tetraoxocyclohexane-1,2-bis(olate)
• Synonyms: 3,4,5,6-Tetraoxocyclohexene-1,2-diol barium salt; Rhodizonic acid barium salt; Barium rhodizonate

Database IDs

• CAS Number: 16833-52-6
• EC Number: 240-856-4
• MDL Number: MFCD00019469
• PubChem SID: 162225343
• PubChem CID: 45048930

CALCULATED PROPERTIES

• Acid pKa: 5.9860306
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.53079534
• LogD (pH = 7.4): -1.8305163
• Log P: -0.40816966
• Molar Refractivity: 54.2594 cm^3
• Polarizability: 12.467088 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves