Consensus flow list

Trisodium Hydrogendicarbonate

fo-3a2c15c514dd7011

Identity

Type
Chemical salt
CAS
533-96-0
EC
208-580-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Trisodium Hydrogendicarbonate

This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MSTCBEVWTFAFFS-UHFFFAOYSA-N, VTSKEPCGGKLGSB-UHFFFAOYSA-L, WCTAGTRAWPDFQO-UHFFFAOYSA-K, ZNXQQQIOFZAIDJ-UHFFFAOYSA-K
InChI2D string chemrof:inchi2d_string InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;, InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/q;;3*+1/p-3, InChI=1S/3C2H2O5.3Na.2H2O/c3*3-1(4)7-2(5)6;;;;;/h3*(H,3,4)(H,5,6);;;;2*1H2/q;;;3*+1;;/p-3, InChI=1S/3CH2O3.2Na.4H2O/c3*2-1(3)4;;;;;;/h3*(H2,2,3,4);;;4*1H2/q;;;2*+1;;;;/p-2
IUPAC name chemrof:IUPAC_name disodium;carbonic acid;carbonate;tetrahydrate, trisodium;bicarbonate;carbonate, trisodium;carboxy carbonate;dihydrate, trisodium;hydrogen carbonate;carbonate
Molecular formula chemrof:molecular_formula C2H4Na3O6, C2HNa3O6, C3H12Na2O13, C6H7Na3O17
SMILES string chemrof:smiles_string C(=O)(O)O.C(=O)(O)O.C(=O)([O-])[O-].O.O.O.O.[Na+].[Na+], C(=O)(O)O.C(=O)(O)O.[Na].[Na].[Na], C(=O)(O)OC(=O)[O-].C(=O)(O)OC(=O)[O-].C(=O)(O)OC(=O)[O-].O.O.[Na+].[Na+].[Na+], C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+]

Known URLs

11

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=533-96-0 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6049646 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y1X815621J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10791 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131854851 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/134715369 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/140596091 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1367411 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2234978 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Sodium_sesquicarbonate enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Trona enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3cdfcc24-2d69-4e2c-aa56-200b0d5b991a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0db57301-c506-4a96-87a3-5745e14416e3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1e911eaa-9e2f-4f16-a5fe-0656c7756cc1 Environmental → Air → Indoor EF 3.1 kg 2
68b091b1-50e4-4ce7-8ef1-265b657faa0d Environmental → Air → Long-term EF 3.1 kg 0
582e5ddf-db56-4d66-9385-ec92a03eee36 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a01ee707-2e83-40be-a3cc-477de9cde078 Environmental → Air → Unknown EF 3.1 kg 2
8ff134f4-8738-468e-a59c-3adc286bb660 Environmental → Ground → Agricultural EF 3.1 kg 2
bee4126d-0e0c-45ab-8b26-4f158efee4f4 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3fce25f3-a995-45e4-b118-18fbafd008c0 Environmental → Ground → Unknown EF 3.1 kg 2
d01d38a1-d075-4a43-975b-90e77d6fbf68 Environmental → Water → Long-term EF 3.1 kg 0
843578f3-2576-41b1-8215-598ce41ee05b Environmental → Water → Ocean EF 3.1 kg 2
81833fc4-bf4e-42cd-bc5c-3f3e1c197ad8 Environmental → Water → Surface water EF 3.1 kg 2
596beefc-693f-4e33-b3f0-b5c15d437233 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
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      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=533-96-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=533-96-0"
        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
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      "@value": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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