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231-838-7 molecular structure
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pentasodium hexahydrate bis(phosphonatooxy)phosphinate

ChemBase ID: 130624
Molecular Formular: H12Na5O16P3
Molecular Mass: 475.955813
Monoisotopic Mass: 475.8826656
SMILES and InChIs

SMILES:
O.O.O.O.O.O.[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Canonical SMILES:
[O-]P(=O)(OP(=O)([O-])[O-])OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/5Na.H5O10P3.6H2O/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6;;;;;;/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6);6*1H2/q5*+1;;;;;;;/p-5
InChIKey:
FGXJOKTYAQIFRP-UHFFFAOYSA-I

Cite this record

CBID:130624 http://www.chembase.cn/molecule-130624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentasodium hexahydrate bis(phosphonatooxy)phosphinate
IUPAC Traditional name
pentasodium hexahydrate triphosphate
Synonyms
Pentasodium tripolyphosphate hexahydrate
三聚磷酸钠 六水合物
EC Number
231-838-7
MDL Number
MFCD00149203
PubChem SID
162224902
24900304
PubChem CID
23064738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T5633 external link Add to cart Please log in.
Data Source Data ID
PubChem 23064738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8897367  H Acceptors
H Donor LogD (pH = 5.5) -8.594191 
LogD (pH = 7.4) -9.564033  Log P -1.8637007 
Molar Refractivity 30.7892 cm3 Polarizability 15.037942 Å3
Polar Surface Area 184.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
1 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
Purity
~98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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