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Showing NP-Card for Sodium sulfate decahydrate (NP0338147)

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Record Information
Version2.0
Created at2024-09-11 14:02:30 UTC
Updated at2024-09-11 14:02:30 UTC
NP-MRD IDNP0338147
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium sulfate decahydrate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338147 (Sodium sulfate decahydrate)


  Mrv0541 02241219542D          

 17  4  0  0  0  0            999 V2000
    1.9806   -2.0461    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.6503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5942    2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.6503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.6503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3858   -2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -2.0461    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.3764   -2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  4   1   1   3  -1   6  -1   8   1
M  END
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3D MOL for NP0338147 (Sodium sulfate decahydrate)

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3D SDF for NP0338147 (Sodium sulfate decahydrate)

  Mrv0541 02241219542D          

 17  4  0  0  0  0            999 V2000
    1.9806   -2.0461    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.6503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5942    2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.6503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.6503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3858   -2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -2.0461    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.3764   -2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  4   1   1   3  -1   6  -1   8   1
M  END
> <DATABASE_ID>
NP0338147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2

> <INCHI_KEY>
RSIJVJUOQBWMIM-UHFFFAOYSA-L

> <FORMULA>
H20Na2O14S

> <MOLECULAR_WEIGHT>
322.195

> <EXACT_MASS>
322.036915388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805258041379874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium decahydrate sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium decahydrate sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338147 (Sodium sulfate decahydrate)
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PDB for NP0338147 (Sodium sulfate decahydrate)
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 Na   UNK     0       3.697  -3.819   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0      -1.109   1.478   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -2.587   3.081   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -1.109   4.559   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0      -1.109   3.081   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       0.492   3.081   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -2.587  -4.559   0.000  0.00  0.00           O+0
HETATM    8 Na   UNK     0       6.161  -3.819   0.000  0.00  0.00          Na+1
HETATM    9  O   UNK     0      -4.436  -4.559   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.915  -4.559   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.915  -3.326   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.312  -3.326   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.833  -3.326   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.037  -2.094   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.559  -2.094   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.957  -2.094   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.161  -0.986   0.000  0.00  0.00           O+0
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    2    3    4    6                                             
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0    8    0
END

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3D PDB for NP0338147 (Sodium sulfate decahydrate)
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SMILES for NP0338147 (Sodium sulfate decahydrate)
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-]S([O-])(=O)=O
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INCHI for NP0338147 (Sodium sulfate decahydrate)
InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2
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Synonyms
ValueSource
Disodium sulfate decahydrateChEBI
Glauber's saltChEBI
GlaubersalzChEBI
Na2SO4.10H2OChEBI
Sodium sulphate decahydrateChEBI
Sodium sulfate hydrateKegg
Natrium sulfuricumKegg
Natrii sulfusKegg
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PuxiaoMeSH
Sodium sulfate, decahydrateMeSH
ThenarditeMeSH
Natrii sulphasMeSH
Sodium hydrosulfateMeSH
Disodium sulfateMeSH
Sodium bisulfateMeSH
Sodium bisulfate, monohydrateMeSH
Sodium sulfateMeSH
Sodium sulfate, 35S-labeled CPDMeSH
MangxiaoMeSH
MirabilitumMeSH
Sulfuric acid, monosodium saltMeSH
Chemical FormulaH20Na2O14S
Average Mass322.1950 Da
Monoisotopic Mass322.03692 Da
IUPAC Namedisodium decahydrate sulfate
Traditional Namedisodium decahydrate sulfate
CAS Registry NumberNot Available
SMILES
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2
InChI KeyRSIJVJUOQBWMIM-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkali metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal sulfates  
Direct ParentAlkali metal sulfates  
Alternative Parents
Substituents
  • Alkali metal sulfate
    • 

  • Inorganic sodium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001892  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015434  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62649  
PDB IDNot Available
ChEBI ID32586  
Good Scents IDNot Available
References
General ReferencesNot Available