Consensus flow list

Identity

Type
Molecular complex
CAS
6381-77-7
EC
228-973-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,3-didehydro-3-o-sodio-d-erythro-hexono-1,4-lactone

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

15

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WTTKTIBMFBIUSE-RKJRWTFHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;, InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/t2-,5-;/m1./s1
Isomeric SMILES string chemrof:isomeric_smiles_string C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.[Na]
Molecular formula chemrof:molecular_formula C6H8NaO6
Molecular mass chemrof:molecular_mass 199.114
Monoisotopic mass chemrof:monoisotopic_mass 199.021857
SMILES string chemrof:smiles_string O=C1OC(C(O)CO)C(O)=C1O.[Na]

Known URLs

4

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=146-75-8 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=6381-77-7 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=7378-23-6 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/66952495 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
b4cbcdbf-5e27-44d3-add0-09082a49ab8c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
04328d4e-10f3-4127-bd86-7cf5b4d50727 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0ace23e7-1611-4028-9653-5682b2c0ff66 Environmental → Air → Indoor EF 3.1 kg 2
624eabaf-12b8-4539-be04-ae6699f6a04b Environmental → Air → Long-term EF 3.1 kg 0
0d1a780e-78b7-4d3c-8e4e-db36a64b3964 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2ac076a3-8596-4826-993b-efa039e4657b Environmental → Air → Unknown EF 3.1 kg 2
a4e3061e-bd9c-4717-8796-b6e48dc56790 Environmental → Ground → Agricultural EF 3.1 kg 2
74a1f713-a9a2-4203-8045-58b0da17870b Environmental → Ground → Non-agricultural EF 3.1 kg 2
c9d21516-c02a-4762-a747-d0747d1d740f Environmental → Ground → Unknown EF 3.1 kg 2
3bc6a8d0-12e1-4794-9640-5a65794cb4b0 Environmental → Water → Long-term EF 3.1 kg 0
97d7e643-673e-4899-87bd-4ab578d9725f Environmental → Water → Ocean EF 3.1 kg 2
04ff3954-ce7f-48aa-af78-7b4aba7e521b Environmental → Water → Surface water EF 3.1 kg 2
c85c885e-74b4-4905-ab0b-05a84dfdec94 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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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "228-973-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=228-973-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "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/MolecularComplex"
  ]
}

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