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22605-92-1 molecular structure
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trinickel(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)

ChemBase ID: 110781
Molecular Formular: C12H10Ni3O14
Molecular Mass: 554.2796
Monoisotopic Mass: 551.8130837
SMILES and InChIs

SMILES:
[Ni+2].[Ni+2].[Ni+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
Canonical SMILES:
[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ni+2].[Ni+2].[Ni+2]
InChI:
InChI=1S/2C6H8O7.3Ni/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIKey:
UPPLJLAHMKABPR-UHFFFAOYSA-H

Cite this record

CBID:110781 http://www.chembase.cn/molecule-110781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trinickel(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)
IUPAC Traditional name
trinickel(2+) ion dicitrate
trinickel(2+) dicitrate
Synonyms
Nickel(II) citrate hydrate
NICKEL CITRATE
柠檬酸镍(II)水合物
CAS Number
22605-92-1
6018-92-4
EC Number
227-873-2
MDL Number
MFCD00054366
PubChem SID
162097005
PubChem CID
165394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 165394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 68.1352 cm3 Polarizability 14.119506 Å3
Polar Surface Area 140.62 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
49-61-42/43-48/23-68-50/53 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H334-H350-H360-H372-H317-H341-H400-H410 expand Show data source
GHS Precautionary statements
P260-P285-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05216296 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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