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Showing NP-Card for Ammonium carbonate (NP0336561)

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Record Information
Version2.0
Created at2024-09-11 06:51:55 UTC
Updated at2024-09-11 06:51:55 UTC
NP-MRD IDNP0336561
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium carbonate
DescriptionAmmonium carbonate belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group. The bakers would never adopt it but from necessity: When good yeast cannot be procured, it forms an admirable and perfectly harmless substitute; costing the baker more, it diminishes his profit, while the consumer is benefited by the bread retaining the solid matter, which by the process of fermentation is dissipated in the form of alcohol and carbonic acid gas. It was the precursor to today's more commonly used baking powder. Ammonium carbonate is a very weakly acidic compound (based on its pKa). The ingredient ammonium carbonate is a mix of ammonium bicarbonate (NH4HCO3) and ammonium carbamate (NH2COONH4). It acts as a heat activated leavening agent and breaks down into carbon dioxide (leavening), ammonia (which needs to dissipate) and water. It is also found in smokeless tobacco products, such as Skoal, and it is used in aqueous solution as a photographic lens cleaning agent, such as Eastman Kodak's "Kodak Lens Cleaner."A teaspoon of baker's ammonia can be substituted with a teaspoon baking powder plus a teaspoon baking soda.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336561 (Ammonium carbonate)


  Mrv0541 02241214252D          

  6  3  0  0  0  0            999 V2000
   -0.4534   -0.6189    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.6189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.6189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6921    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.6189    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  4   1   1   2  -1   4  -1   6   1
M  END
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3D MOL for NP0336561 (Ammonium carbonate)

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3D SDF for NP0336561 (Ammonium carbonate)

  Mrv0541 02241214252D          

  6  3  0  0  0  0            999 V2000
   -0.4534   -0.6189    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.6189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.6189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6921    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.6189    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  4   1   1   2  -1   4  -1   6   1
M  END
> <DATABASE_ID>
NP0336561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[NH4+].[NH4+].[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3

> <INCHI_KEY>
PRKQVKDSMLBJBJ-UHFFFAOYSA-N

> <FORMULA>
CH8N2O3

> <MOLECULAR_WEIGHT>
96.0858

> <EXACT_MASS>
96.053492132

> <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>
diammonium carbonate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.90

> <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>
7.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diammonium carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336561 (Ammonium carbonate)
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PDB for NP0336561 (Ammonium 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  N   UNK     0      -0.846  -1.155   0.000  0.00  0.00           N+1
HETATM    2  O   UNK     0       4.392  -1.155   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       4.392   0.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.779   1.155   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.159   1.155   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.779  -1.155   0.000  0.00  0.00           N+1
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    6    0
END

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3D PDB for NP0336561 (Ammonium carbonate)
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SMILES for NP0336561 (Ammonium carbonate)
[NH4+].[NH4+].[O-]C([O-])=O
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INCHI for NP0336561 (Ammonium carbonate)
InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3
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View in JSmol
Synonyms
ValueSource
Ammonium carbonic acidGenerator
Diammonium carbonateMeSH
Chemical FormulaCH8N2O3
Average Mass96.0858 Da
Monoisotopic Mass96.05349 Da
IUPAC Namediammonium carbonate
Traditional Namediammonium carbonate
CAS Registry NumberNot Available
SMILES
[NH4+].[NH4+].[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3
InChI KeyPRKQVKDSMLBJBJ-UHFFFAOYSA-N
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
  • Carbonic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-0.53ALOGPS
logP0.25ChemAxon
logS0.9ALOGPS
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 IDHMDB0035592  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014284  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmmonium carbonate  
METLIN IDNot Available
PubChem Compound10480  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available