trisodium 7-({bis[(7-oxido-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxy]phosphoryl}oxy)-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylolate

• ChemBase ID: 295210
• Molecular Formular: Mo12Na3O40P
• Molecular Mass: 1891.439071
• Monoisotopic Mass: 1914.60455027
• SMILES: [O-][Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)OP(=O)(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-])O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: O=P(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-])(O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-])O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/12Mo.3Na.H3O4P.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;6*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*-1/p-3
• InChIKey: YRQFVNCQFIFZIJ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 7-({bis[(7-oxido-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxy]phosphoryl}oxy)-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylolate
• IUPAC Traditional name: trisodium 7-{[bis(7-oxido-1,1,3,3,5,5,7,7-octaoxotetramolybdoxan-1-yl)oxyphosphoryl]oxy}-3,3,5,5,7,7-hexaoxotetramolybdoxan-1-oylolate
• Synonyms: Sodium dodecamolybdophosphate hydrate; 水合十二钼磷酸钠

Database IDs

• CAS Number: 1313-30-0
• EC Number: 215-206-8
• MDL Number: MFCD00150420
• Merck Index: 148664
• PubChem SID: 180680741
• PubChem CID: 0

CALCULATED PROPERTIES

• Rotatable Bonds: 24
• Lipinski's Rule of Five: false
• Acid pKa: -2.4770503
• H Acceptors: 28
• H Donor: 0
• LogD (pH = 5.5): -13.5997925
• LogD (pH = 7.4): -13.5998
• Log P: -6.8084
• Molar Refractivity: 62.1188 cm^3
• Polarizability: 88.90001 Å^3
• Polar Surface Area: 606.69 Å^2

PROPERTIES

Safety Information

• RTECS: WD6600000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%