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Showing NP-Card for Sodium carbonate (NP0337429)

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Record Information
Version2.0
Created at2024-09-11 10:49:55 UTC
Updated at2024-09-11 10:49:56 UTC
NP-MRD IDNP0337429
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium carbonate
DescriptionSodium carbonate, also known as NA2CO3 or natriumkarbonat, belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group. Sodium Carbonate is the disodium salt of carbonic acid with alkalinizing property. Sodium carbonate is a drug which is used topically for dermatitides, mouthwash, vaginal douche; veterinary use as emergency emetic.Occasionally, for dermatitides topically as a lotion. Medication (vet): In solution to cleanse skin, in eczema, to soften scabs of ringworm. Bicarbonate in excess of that needed to buffer hydrogen ions causes systemic alkalinization and, when excreted, urine alkalinization as well. Sodium carbonate is a very weakly acidic compound (based on its pKa). In humans, sodium carbonate is involved in the metabolic disorder called succinic semialdehyde dehydrogenase deficiency. When dissolved in water, sodium carbonate forms carbonic acid and sodium hydroxide. Sodium carbonate is an odorless tasting compound. Outside of the human body,. This reaction is accelerated by carbonic anhydrase, an enzyme present in high concentrations in red blood cells. Oral antacid action: Taken orally, sodium bicarbonate neutralizes stomach acid by the above mechanism. Man: LD50 (Oral) - 714 mg/kg, Effect: Behavioural,General Anesthetic: GI Ulceration or Bleeding from small intestine. Mouse: LC50 ( Intraperitoneal ) - 117mg/kg. Most of the bicarbonate ions diffuse into the plasma. Carbon dioxide from the tissues diffuses rapidly into red blood cells, where it is hydrated with water to form carbonic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337429 (Sodium carbonate)


  Mrv0541 02241217242D          

  6  3  0  0  0  0            999 V2000
   -0.9484    0.2471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.4847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6909    1.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.4847    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.4847    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
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3D MOL for NP0337429 (Sodium carbonate)

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3D SDF for NP0337429 (Sodium carbonate)

  Mrv0541 02241217242D          

  6  3  0  0  0  0            999 V2000
   -0.9484    0.2471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.4847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6909    1.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.4847    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.4847    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
> <DATABASE_ID>
NP0337429

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2

> <INCHI_KEY>
CDBYLPFSWZWCQE-UHFFFAOYSA-L

> <FORMULA>
CNa2O3

> <MOLECULAR_WEIGHT>
105.9884

> <EXACT_MASS>
105.964283216

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5155256860644877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium carbonate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337429 (Sodium carbonate)
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PDB for NP0337429 (Sodium carbonate)
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  O   UNK     0      -1.770   0.461   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0      -1.770   2.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.538   2.771   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -3.156   2.771   0.000  0.00  0.00           O+0
HETATM    5 Na   UNK     0       1.462  -2.771   0.000  0.00  0.00          Na+1
HETATM    6 Na   UNK     0       3.156  -2.771   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    6    0
END

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3D PDB for NP0337429 (Sodium carbonate)
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SMILES for NP0337429 (Sodium carbonate)
[Na+].[Na+].[O-]C([O-])=O
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INCHI for NP0337429 (Sodium carbonate)
InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
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Synonyms
ValueSource
Disodium carbonateChEBI
Na2co3ChEBI
NatriumkarbonatChEBI
Sodium carbonate, driedKegg
Disodium carbonic acidGenerator
Sodium carbonic acid, driedGenerator
Sodium carbonic acidGenerator
Sodium carbonate decahydrateMeSH
Sodium carbonate (2:3), dihydrateMeSH
Disodium carbonate, 14C-labeled CPDMeSH
Disodium carbonate, monohydrateMeSH
Monosodium carbonate, 14C-labeled CPDMeSH
Monosodium carbonate, monohydrateMeSH
Sodium carbonate, hydrateMeSH
Disodium carbonate, heptahydrateMeSH
Sodium carbonate (4:5)MeSH
Chemical FormulaCNa2O3
Average Mass105.9884 Da
Monoisotopic Mass105.96428 Da
IUPAC Namedisodium carbonate
Traditional Namedisodium carbonate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
InChI KeyCDBYLPFSWZWCQE-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 organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassOrganic carbonic acids  
Direct ParentOrganic carbonic acids  
Alternative Parents
Substituents
  • Carbonate salt
    • 

  • Carbonic acid
    • 

  • Organic alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-0.34ALOGPS
logP0.25ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.17 m³·mol⁻¹ChemAxon
Polarizability3.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB09460  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015391  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium carbonate  
METLIN IDNot Available
PubChem Compound10340  
PDB IDNot Available
ChEBI ID29377  
Good Scents IDNot Available
References
General ReferencesNot Available