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Showing NP-Card for Sodium benzoate (NP0337016)

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Record Information
Version2.0
Created at2024-09-11 08:54:10 UTC
Updated at2024-09-11 08:54:10 UTC
NP-MRD IDNP0337016
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium benzoate
Description Sodium benzoate was first documented in 2016 (PMID: 25377186).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337016 (Sodium benzoate)


  Mrv0541 02241215592D          

 10  9  0  0  0  0            999 V2000
   -0.6200    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.0009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.5779    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
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3D MOL for NP0337016 (Sodium benzoate)

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3D SDF for NP0337016 (Sodium benzoate)

  Mrv0541 02241215592D          

 10  9  0  0  0  0            999 V2000
   -0.6200    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.0009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.5779    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <DATABASE_ID>
NP0337016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[O-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1

> <INCHI_KEY>
WXMKPNITSTVMEF-UHFFFAOYSA-M

> <FORMULA>
C7H5NaO2

> <MOLECULAR_WEIGHT>
144.1032

> <EXACT_MASS>
144.018724079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.525101266367137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium benzoate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.151300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337016 (Sodium benzoate)
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PDB for NP0337016 (Sodium benzoate)
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  O   UNK     0      -1.157   2.313   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.157   0.769   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.231  -0.002   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      -2.544  -0.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.778   0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.167  -0.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.167  -1.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.778  -2.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.544  -1.542   0.000  0.00  0.00           C+0
HETATM   10 Na   UNK     0       5.167   1.079   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0337016 (Sodium benzoate)
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SMILES for NP0337016 (Sodium benzoate)
[Na+].[O-]C(=O)C1=CC=CC=C1
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INCHI for NP0337016 (Sodium benzoate)
InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
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Synonyms
ValueSource
Benzoic acid, sodium saltChEBI
e211ChEBI
Benzoate, sodium saltGenerator
Sodium benzoic acidGenerator
Benzoate, sodiumMeSH
Chemical FormulaC7H5NaO2
Average Mass144.1032 Da
Monoisotopic Mass144.01872 Da
IUPAC Namesodium benzoate
Traditional Namesodium benzoate
CAS Registry NumberNot Available
SMILES
[Na+].[O-]C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
InChI KeyWXMKPNITSTVMEF-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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acids  
Alternative Parents
Substituents
  • Benzoic acid
    • 

  • Benzoyl
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.29ALOGPS
logP1.63ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability11.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001289  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019869  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_benzoate  
METLIN IDNot Available
PubChem Compound10759  
PDB IDNot Available
ChEBI ID113455  
Good Scents IDNot Available
References
General References
  1. Pinkhasov A, Biglow M, Chandra S, Pica T: Pretreatment With Caffeine Citrate to Increase Seizure Duration During Electroconvulsive Therapy: A Case Series. J Pharm Pract. 2016 Apr;29(2):177-80. doi: 10.1177/0897190014549838. Epub 2014  Nov 5. [PubMed:25377186  ] 
  2. Combescot E, Morat G, de Lonlay P, Boudy V: Pediatric drug formulation of sodium benzoate extended-release granules. Pharm Dev Technol. 2016;21(3):261-7. doi: 10.3109/10837450.2014.996898. Epub 2015  Jan 13. [PubMed:25582668  ] 
  3. Bergeron DE, Galea R, Laureano-Perez L, Zimmerman BE: Comparison of (14)C liquid scintillation counting at NIST and NRC Canada. Appl Radiat Isot. 2016 Mar;109:30-35. doi: 10.1016/j.apradiso.2015.11.007. Epub  2015 Nov 6. [PubMed:26585641  ] 
  4. Yadav A, Kumar A, Das M, Tripathi A: Sodium benzoate, a food preservative, affects the functional and activation status of splenocytes at non cytotoxic dose. Food Chem Toxicol. 2016 Feb;88:40-7. doi: 10.1016/j.fct.2015.12.016. Epub 2015  Dec 17. [PubMed:26706697  ] 
  5. Bjoraker KJ, Swanson MA, Coughlin CR 2nd, Christodoulou J, Tan ES, Fergeson M, Dyack S, Ahmad A, Friederich MW, Spector EB, Creadon-Swindell G, Hodge MA, Gaughan S, Burns C, Van Hove JL: Neurodevelopmental Outcome and Treatment Efficacy of Benzoate and Dextromethorphan in Siblings with Attenuated Nonketotic Hyperglycinemia. J Pediatr. 2016 Mar;170:234-9. doi: 10.1016/j.jpeds.2015.12.027. Epub 2016 Jan 1. [PubMed:26749113  ]