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Showing NP-Card for Potassium carbonate (K2CO3) (NP0338117)

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Record Information
Version2.0
Created at2024-09-11 13:54:43 UTC
Updated at2024-09-11 13:54:43 UTC
NP-MRD IDNP0338117
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium carbonate (K2CO3)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338117 (Potassium carbonate (K2CO3))


  Mrv0541 02241219472D          

  6  3  0  0  0  0            999 V2000
    0.4956   -1.0738    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.0738    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9915   -0.1645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.0738    0.0000 O   0  5  0  0  0  0  0  0  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   2   1   3  -1   6  -1
M  END
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3D MOL for NP0338117 (Potassium carbonate (K2CO3))

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3D SDF for NP0338117 (Potassium carbonate (K2CO3))

  Mrv0541 02241219472D          

  6  3  0  0  0  0            999 V2000
    0.4956   -1.0738    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.0738    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9915   -0.1645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.0738    0.0000 O   0  5  0  0  0  0  0  0  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   2   1   3  -1   6  -1
M  END
> <DATABASE_ID>
NP0338117

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
BWHMMNNQKKPAPP-UHFFFAOYSA-L

> <FORMULA>
CK2O3

> <MOLECULAR_WEIGHT>
138.2055

> <EXACT_MASS>
137.912157588

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515450277384693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium carbonate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618222

> <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>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338117 (Potassium carbonate (K2CO3))
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PDB for NP0338117 (Potassium carbonate (K2CO3))
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  K   UNK     0       0.925  -2.004   0.000  0.00  0.00           K+1
HETATM    2  K   UNK     0       3.239  -2.004   0.000  0.00  0.00           K+1
HETATM    3  O   UNK     0      -1.851  -0.307   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -3.239   2.004   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.851   1.233   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.616   2.004   0.000  0.00  0.00           O-1
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    6    0
END

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3D PDB for NP0338117 (Potassium carbonate (K2CO3))
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SMILES for NP0338117 (Potassium carbonate (K2CO3))
[K+].[K+].[O-]C([O-])=O
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INCHI for NP0338117 (Potassium carbonate (K2CO3))
InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
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Synonyms
ValueSource
Carbonate OF potashChEBI
Carbonic acid, dipotassium saltChEBI
K2CO3ChEBI
KaliumcarbonatChEBI
Potassium carbonate, anhydrousChEBI
RacolKegg
Carbonic acid OF potashGenerator
Carbonate, dipotassium saltGenerator
Potassium carbonic acid, anhydrousGenerator
Potassium carbonic acid (K2co3)Generator
Potassium carbonate sesquihydrateMeSH
Potassium carbonic acidGenerator
Chemical FormulaCK2O3
Average Mass138.2055 Da
Monoisotopic Mass137.91216 Da
IUPAC Namedipotassium carbonate
Traditional Namedipotassium carbonate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
InChI KeyBWHMMNNQKKPAPP-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 potassium salt
    • 

  • Organic salt
    • 

  • 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-0.49ALOGPS
logP0.25ChemAxon
logS0.34ALOGPS
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 IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015412  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium_carbonate  
METLIN IDNot Available
PubChem Compound11430  
PDB IDNot Available
ChEBI ID131526  
Good Scents IDNot Available
References
General ReferencesNot Available