NP-MRD: Showing NP-Card for Yellow prussiate of soda (NP0336761)

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Record Information

Version

2.0

Created at

2024-09-11 07:43:16 UTC

Updated at

2024-09-11 07:43:16 UTC

NP-MRD ID

NP0336761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yellow prussiate of soda

Description

Yellow prussiate of soda belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form. Yellow prussiate of soda is possibly neutral. The yellow color is the color of ferrocyanide anion. A solution of this salt is then treated with sodium salts to precipitate the mixed calcium-sodium salt CaNa2[Fe(CN)6], which in turn is treated with sodium carbonate to give the tetrasodium salt. When combined with iron, it converts to a deep blue pigment called Prussian blue. It is added to road and food grade salt as an anticaking agent. The ferrocyanides are less toxic than many salts of cyanide, because they tend not to release free cyanide. In the petroleum industry, it is used for removal of mercaptans.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215042D          

 27 12  0  0  0  0            999 V2000
   -0.3633    2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    2.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    0.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.5055    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    2.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    0.0515    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3757   -0.2471    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5037    0.3217    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7739    0.0231    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -2.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -2.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -2.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -2.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  9  1  0  0  0  0
  3  4  3  0  0  0  0
  3  9  1  0  0  0  0
  5  6  3  0  0  0  0
  5  9  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  3  0  0  0  0
M  CHG  5   9  -4  14   1  15   1  16   1  17   1
M  END
> <DATABASE_ID>
NP0336761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/6CN.Fe.4Na.10H2O/c6*1-2;;;;;;;;;;;;;;;/h;;;;;;;;;;;10*1H2/q;;;;;;-4;4*+1;;;;;;;;;;

> <INCHI_KEY>
KJSGVRTUMXJODL-UHFFFAOYSA-N

> <FORMULA>
C6H20FeN6Na4O10

> <MOLECULAR_WEIGHT>
484.061

> <EXACT_MASS>
484.018111723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.917644903430478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium hexacyanoirontetrauide decahydrate

> <JCHEM_LOGP>
-0.2594000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_POLAR_SURFACE_AREA>
142.73999999999998

> <JCHEM_REFRACTIVITY>
39.9336

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium ferrocyanide decahydrate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.678   4.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.466   5.445   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.072   1.099   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.111   0.177   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.771   1.758   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.956   2.416   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -3.311   1.889   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.993   1.494   0.000  0.00  0.00           C+0
HETATM    9 Fe   UNK     0      -0.678   2.810   0.000  0.00  0.00          Fe-4
HETATM   10  C   UNK     0      -2.256   3.337   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.047   4.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.771   3.733   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.902   5.049   0.000  0.00  0.00           N+0
HETATM   14 Na   UNK     0       2.064   0.096   0.000  0.00  0.00          Na+1
HETATM   15 Na   UNK     0       2.568  -0.461   0.000  0.00  0.00          Na+1
HETATM   16 Na   UNK     0       2.807   0.601   0.000  0.00  0.00          Na+1
HETATM   17 Na   UNK     0       3.311   0.043   0.000  0.00  0.00          Na+1
HETATM   18  O   UNK     0      -1.148  -2.664   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.378  -2.870   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.573  -3.248   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.803  -3.454   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.838  -3.859   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.068  -4.064   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.077  -4.602   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.307  -4.808   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.918  -5.239   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.148  -5.445   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1                                                            
CONECT    3    4    9                                                       
CONECT    4    3                                                            
CONECT    5    6    9                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9                                                       
CONECT    9    1    3    5    8                                             
CONECT    9   10   12                                   
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   24    0
END

View in JSmol

Synonyms

Value	Source
Yellow prussiic acid OF soda	Generator

Chemical Formula

C₆H₂₀FeN₆Na₄O₁₀

Average Mass

484.0610 Da

Monoisotopic Mass

484.01811 Da

IUPAC Name

tetrasodium hexacyanoirontetrauide decahydrate

Traditional Name

tetrasodium ferrocyanide decahydrate

CAS Registry Number

Not Available

SMILES

O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N

InChI Identifier

InChI=1S/6CN.Fe.4Na.10H2O/c6*1-2;;;;;;;;;;;;;;;/h;;;;;;;;;;;10*1H2/q;;;;;;-4;4*+1;;;;;;;;;;

InChI Key

KJSGVRTUMXJODL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic metal salts

Sub Class

Organic alkali metal salts

Direct Parent

Organic alkali metal salts

Alternative Parents

Substituents

Organic alkali metal salt
Organic transition metal salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organonitrogen compound
Organometallic compound
Organic transition metal moeity
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.26	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	142.74 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.93 m³·mol⁻¹	ChemAxon
Polarizability	16.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035308

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013976

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sodium ferrocyanide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Yellow prussiate of soda (NP0336761)

MOL for NP0336761 (Yellow prussiate of soda)

3D MOL for NP0336761 (Yellow prussiate of soda)

3D SDF for NP0336761 (Yellow prussiate of soda)

3D-SDF for NP0336761 (Yellow prussiate of soda)

PDB for NP0336761 (Yellow prussiate of soda)

3D PDB for NP0336761 (Yellow prussiate of soda)

SMILES for NP0336761 (Yellow prussiate of soda)

INCHI for NP0336761 (Yellow prussiate of soda)

Structure for NP0336761 (Yellow prussiate of soda)

3D Structure for NP0336761 (Yellow prussiate of soda)