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50524-95-3 molecular structure
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{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid magnesium dihydride potassium

ChemBase ID: 131464
Molecular Formular: C6H18KMgO24P6
Molecular Mass: 723.438586
Monoisotopic Mass: 722.81011962
SMILES and InChIs

SMILES:
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Mg].[K]
Canonical SMILES:
OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O.[Mg].[K]
InChI:
InChI=1S/C6H18O24P6.K.Mg/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;
InChIKey:
FJHDFGCTUYABEE-UHFFFAOYSA-N

Cite this record

CBID:131464 http://www.chembase.cn/molecule-131464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid magnesium dihydride potassium
IUPAC Traditional name
phytic acid magnesium dihydride potassium
Synonyms
Inositol hexaphosphoric acid
Phytic acid dimagnesium tetrapotassium salt
肌醇六(磷酸二氢酯)
植酸 二镁四钾盐
CAS Number
50524-95-3
MDL Number
MFCD00082311
PubChem SID
162225742
PubChem CID
71308444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P9786 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.1432375  H Acceptors 18 
H Donor 12  LogD (pH = 5.5) -14.68515 
LogD (pH = 7.4) -20.04918  Log P -4.523406 
Molar Refractivity 101.0124 cm3 Polarizability 43.2179 Å3
Polar Surface Area 400.56 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P9786 external link
Analysis Note
Actual content given on label
Preparation Note
Derived from P 3168
Quality
The magnesium and potassium content may vary. .

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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