<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:26:15 UTC</creation_date>
  <update_date>2026-05-14 17:00:02 UTC</update_date>
  <accession/>
  <common_name>SODIUM BICARBONATE</common_name>
  <class>SmallMolecule</class>
  <description>Sodium bicarbonate (CH2NaO3) is a compound with an average molecular weight of 85.01 g/mol. SODIUM BICARBONATE belongs to the organic carbonic acids, a subclass of organic carbonic acids and derivatives within the organic compounds. It serves numerous industrial roles, acting as a pH regulating agent, chelating agent, deodorizer, diluent, abrasive, humectant, leavening agent, foamant, fragrance, stabilizing agent, pharmaceutical excipient, pharmaceutical disintegrant, cleaning agent, flavouring and nutrient, emulsifier, and solvent. It is further utilized as a processing aid not otherwise specified, as a buffer in environmental and industrial contexts (PMC2734920, PMC2941804, PMC10780964), as a base in industrial and biological applications (PMC9061836, PMC8055424), and as an industrial additive (PMC9053168). In the field of plastics, it is used in polyamide, acrylonitrile butadiene styrene, polyvinyl chloride, polystyrene, expanded polystyrene, polypropylene, low-density polyethylene, and high-density polyethylene.

The compound is found in or released from 40 recorded sources, including household items like key rings, healthcare and veterinary products such as IV solution additives and irrigating solutions, and building and construction materials including floors, ceilings, fencing, stairs and ramps, and sunshades awnings or outside screens. It is also associated with food, food processing and cookware, such as the preparation of vinegar, wine or sparkling wine, malt, and agglomerated sugar products, as well as electrical and electronic equipment including amplifiers, antennas, communication cables or conductors, cores yokes or armatures, and colour television systems. Recorded exposure routes include dental, hemodialysis, intramuscular, intraocular, intraperitoneal, intrathecal, intravenous, irrigation, nasal, nasogastric, ophthalmic, oral, parenteral, rectal, and topical. It targets the A-type voltage-gated potassium channel KCND3 and acts as a blocker of the voltage-dependent T-type calcium channel subunit alpha-1H (CACNA1H). Additionally, it has a therapeutic effect on osteoporosis (PMC9195145).</description>
  <categories/>
  <types>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms>
    <synonym>Sodium hydrogen carbonate</synonym>
    <synonym>Sodium hydrogencarbonate</synonym>
  </synonyms>
  <chemical_formula>CH2NaO3</chemical_formula>
  <average_molecular_weight>85.013</average_molecular_weight>
  <monisotopic_moleculate_weight>84.98961462</monisotopic_moleculate_weight>
  <iupac_name>sodium carbonic acid</iupac_name>
  <traditional_iupac>sodium carbonic acid</traditional_iupac>
  <cas_registry_number>144-55-8</cas_registry_number>
  <smiles>[Na+].OC(O)=O</smiles>
  <inchi>InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1</inchi>
  <inchikey>UIIMBOGNXHQVGW-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Organic carbonic acids and derivatives</class>
    <sub_class>Organic carbonic acids</sub_class>
    <direct_parent>Organic carbonic acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic alkali metal salts</alternative_parent>
      <alternative_parent>Organic cations</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonic acid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic cation</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Sodium bicarbonate Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143738</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.25</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.60</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.57</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.31e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>6.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>sodium carbonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>85.013</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>84.98961462</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Na+].OC(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>CH2NaO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>UIIMBOGNXHQVGW-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>57.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>9.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>4.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721f359b00&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB01390</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>516892</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
