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Showing NP-Card for Sodium acetate (NP0338098)

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Record Information
Version2.0
Created at2024-09-11 13:49:43 UTC
Updated at2024-09-11 13:49:43 UTC
NP-MRD IDNP0338098
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium acetate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338098 (Sodium acetate)


  Mrv0541 02241219432D          

  5  3  0  0  0  0            999 V2000
   -0.1395   -0.9899    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7004   -0.2461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0406    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.2461    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 NP0338098 (Sodium acetate)

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3D SDF for NP0338098 (Sodium acetate)

  Mrv0541 02241219432D          

  5  3  0  0  0  0            999 V2000
   -0.1395   -0.9899    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7004   -0.2461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0406    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.2461    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>
NP0338098

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
VMHLLURERBWHNL-UHFFFAOYSA-M

> <FORMULA>
C2H3NaO2

> <MOLECULAR_WEIGHT>
82.0338

> <EXACT_MASS>
82.003074015

> <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>
sodium acetate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.72

> <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>
4.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338098 (Sodium acetate)
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PDB for NP0338098 (Sodium 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 Na   UNK     0      -0.260  -1.848   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0      -1.307  -0.459   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       0.076   0.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.076   1.848   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.307  -0.459   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 NP0338098 (Sodium acetate)
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SMILES for NP0338098 (Sodium acetate)
[Na+].CC([O-])=O
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INCHI for NP0338098 (Sodium acetate)
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
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Synonyms
ValueSource
Acetic acid, sodium saltChEBI
Anhydrous sodium acetateChEBI
NatriumazetatChEBI
Sodium acetate anhydrousChEBI
Acetate, sodium saltGenerator
Anhydrous sodium acetic acidGenerator
Sodium acetic acid anhydrousGenerator
Sodium acetic acidGenerator
Chemical FormulaC2H3NaO2
Average Mass82.0338 Da
Monoisotopic Mass82.00307 Da
IUPAC Namesodium acetate
Traditional Namesodium acetate
CAS Registry NumberNot Available
SMILES
[Na+].CC([O-])=O
InChI Identifier
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
InChI KeyVMHLLURERBWHNL-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 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-0.2ALOGPS
logP-0.22ChemAxon
logS0.72ALOGPS
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 IDDB09395  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015418  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_Acetate  
METLIN IDNot Available
PubChem Compound31372  
PDB IDNot Available
ChEBI ID32954  
Good Scents IDNot Available
References
General ReferencesNot Available