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104835-69-0 molecular structure
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[(2,3,4,5,6-pentahydroxyhexyl)oxy]phosphonic acid barium dihydride

ChemBase ID: 132149
Molecular Formular: C6H15BaO9P
Molecular Mass: 399.478661
Monoisotopic Mass: 399.95061569
SMILES and InChIs

SMILES:
C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O.[Ba]
Canonical SMILES:
OCC(C(C(C(COP(=O)(O)O)O)O)O)O.[Ba]
InChI:
InChI=1S/C6H15O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3-11H,1-2H2,(H2,12,13,14);
InChIKey:
KLOZMRSGXFMNFI-UHFFFAOYSA-N

Cite this record

CBID:132149 http://www.chembase.cn/molecule-132149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2,3,4,5,6-pentahydroxyhexyl)oxy]phosphonic acid barium dihydride
IUPAC Traditional name
(2,3,4,5,6-pentahydroxyhexyl)oxyphosphonic acid barium dihydride
Synonyms
D-Mannitol 1-phosphate barium salt
CAS Number
104835-69-0
MDL Number
MFCD00058610
PubChem SID
162226426
24896911
PubChem CID
16219653

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4919441  H Acceptors
H Donor LogD (pH = 5.5) -6.259634 
LogD (pH = 7.4) -7.1519256  Log P -3.8535848 
Molar Refractivity 49.2765 cm3 Polarizability 20.401186 Å3
Polar Surface Area 167.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
20/22 expand Show data source
Safety Statements
28.1 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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