Brightway Flows 1.0
GitHub

2,4,6-triiodophenol

fo-5c59bee1fba3802e

Identity

Type
Neutral molecule
CAS
609-23-4
EC
210-186-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,4,6-triiodophenol

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VAPDZNUFNKUROY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
IUPAC name chemrof:IUPAC_name 2,4,6-triiodophenol
Molecular formula chemrof:molecular_formula C6H3I3O
Molecular mass chemrof:molecular_mass 471.801
Monoisotopic mass chemrof:monoisotopic_mass 471.731809
SMILES string chemrof:smiles_string Oc1c(I)cc(I)cc1I

Known URLs

10

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=609-23-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.261 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8022080 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2594 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL81721 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9RB2R81A7U enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J50.179D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11862 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017758 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27272970 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1ef3fee5-485e-45bc-8a98-3211cc9f2045 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
253d587c-51ae-4331-9a12-91b836c6dfac Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a60cf8cf-49df-490e-bce5-bdd81ff6099c Environmental → Air → Indoor EF 3.1 kg 2
672ab08f-4ed2-4ad3-a097-e94af6cdc9f3 Environmental → Air → Long-term EF 3.1 kg 0
af9c824a-ac90-4c8f-8211-87ab398f185d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5183f1ba-ca1e-442e-953a-a06eea6a1866 Environmental → Air → Unknown EF 3.1 kg 2
2d33a3f1-5629-4205-9156-51300ac33dfe Environmental → Ground → Agricultural EF 3.1 kg 2
f993cfbd-5b67-4b92-8699-0a3969daf1cd Environmental → Ground → Non-agricultural EF 3.1 kg 2
e66b8496-976a-42ac-943b-76672958729d Environmental → Ground → Unknown EF 3.1 kg 2
dc95c414-0501-4e05-94c9-0ecc924d07c2 Environmental → Water → Long-term EF 3.1 kg 0
d0160e32-f7d1-4403-ab17-14672ab2cdbc Environmental → Water → Ocean EF 3.1 kg 2
5818d5b7-ff8d-4eba-a6ff-94067d637d83 Environmental → Water → Surface water EF 3.1 kg 2
b9635738-38be-4f5a-bcc9-66532fabf463 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5c59bee1fba3802e",
  "prefLabel": [
    {
      "@value": "2,4,6-triiodophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Bobel 24",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=609-23-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2,4,6-triiodo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  "properties": {
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        "C6H3I3O"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "provenance": {
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      },
      "attested_by": {
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      }
    },
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "471.731809": [
          "rdkit_post_consensus",
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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  ],
  "created_from": {
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    "seed_uuid": "1ef3fee5-485e-45bc-8a98-3211cc9f2045",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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  "classifications": {
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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}

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