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Showing NP-Card for Potassium acetate (NP0337488)

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Record Information
Version2.0
Created at2024-09-11 11:04:53 UTC
Updated at2024-09-11 11:04:54 UTC
NP-MRD IDNP0337488
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium acetate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337488 (Potassium acetate)


  Mrv0541 02241217352D          

  5  3  0  0  0  0            999 V2000
   -0.7005   -1.0305    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0405    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -0.2055    0.0000 O   0  0  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  2   1   1   2  -1
M  END
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3D MOL for NP0337488 (Potassium acetate)

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3D SDF for NP0337488 (Potassium acetate)

  Mrv0541 02241217352D          

  5  3  0  0  0  0            999 V2000
   -0.7005   -1.0305    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0405    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -0.2055    0.0000 O   0  0  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  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0337488

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1

> <INCHI_KEY>
SCVFZCLFOSHCOH-UHFFFAOYSA-M

> <FORMULA>
C2H3KO2

> <MOLECULAR_WEIGHT>
98.1423

> <EXACT_MASS>
97.977011201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955940651539537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium acetate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337488 (Potassium acetate)
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PDB for NP0337488 (Potassium acetate)
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      -1.308  -1.924   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0      -1.308  -0.384   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       0.076   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.076   1.924   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.308  -0.384   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0337488 (Potassium acetate)
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SMILES for NP0337488 (Potassium acetate)
[K+].CC([O-])=O
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INCHI for NP0337488 (Potassium acetate)
InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
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Synonyms
ValueSource
AcOKChEBI
CH3CO2KChEBI
e261ChEBI
KaliumazetatChEBI
KOAcChEBI
MeCO2KChEBI
Potassium acetic acidGenerator
Chemical FormulaC2H3KO2
Average Mass98.1423 Da
Monoisotopic Mass97.97701 Da
IUPAC Namepotassium acetate
Traditional Namepotassium acetate
CAS Registry NumberNot Available
SMILES
[K+].CC([O-])=O
InChI Identifier
InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
InChI KeySCVFZCLFOSHCOH-UHFFFAOYSA-M
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 acetate salts. These are organic compounds containing acetic acid as its acid component.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentAcetate salts  
Alternative Parents
Substituents
  • Acetate salt
    • 

  • Organic alkali metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic potassium 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-0.27ALOGPS
logP-0.22ChemAxon
logS0.54ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.48 m³·mol⁻¹ChemAxon
Polarizability4.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001427  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015417  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12554  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium_Acetate  
METLIN IDNot Available
PubChem Compound31371  
PDB IDNot Available
ChEBI ID32029  
Good Scents IDNot Available
References
General ReferencesNot Available