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Showing NP-Card for Sodium diacetate (NP0338266)

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Record Information
Version2.0
Created at2024-09-11 14:39:22 UTC
Updated at2024-09-11 14:39:22 UTC
NP-MRD IDNP0338266
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium diacetate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338266 (Sodium diacetate)


  Mrv0541 02241220182D          

  9  6  0  0  0  0            999 V2000
   -3.0662   -0.8596    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.3785   -0.3237    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.3774    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338266 (Sodium diacetate)

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3D SDF for NP0338266 (Sodium diacetate)

  Mrv0541 02241220182D          

  9  6  0  0  0  0            999 V2000
   -3.0662   -0.8596    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.3785   -0.3237    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.3774    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338266

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
BHZOKUMUHVTPBX-UHFFFAOYSA-M

> <FORMULA>
C4H7NaO4

> <MOLECULAR_WEIGHT>
142.0857

> <EXACT_MASS>
142.024203387

> <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 acetic acid acetate

> <JCHEM_LOGP>
-0.2233457143333334

> <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

> <JCHEM_TRADITIONAL_IUPAC>
sodium acetic acid acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338266 (Sodium diacetate)
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PDB for NP0338266 (Sodium diacetate)
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      -5.724  -1.605   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0      -4.440  -0.604   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0      -3.094   0.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.191   1.605   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.848  -0.604   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.131  -0.704   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.478  -0.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.380   1.504   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.724  -0.704   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7                                                            
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   12    0
END

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3D PDB for NP0338266 (Sodium diacetate)
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SMILES for NP0338266 (Sodium diacetate)
[Na+].CC(O)=O.CC([O-])=O
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INCHI for NP0338266 (Sodium diacetate)
InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1
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Synonyms
ValueSource
Sodium diacetic acidGenerator
Chemical FormulaC4H7NaO4
Average Mass142.0857 Da
Monoisotopic Mass142.02420 Da
IUPAC Namesodium acetic acid acetate
Traditional Namesodium acetic acid acetate
CAS Registry NumberNot Available
SMILES
[Na+].CC(O)=O.CC([O-])=O
InChI Identifier
InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1
InChI KeyBHZOKUMUHVTPBX-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 FrameworkNot Available
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-0.22ChemAxon
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 RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017653  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium diacetate  
METLIN IDNot Available
PubChem Compound31367  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available