Brightway Flows 1.0
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4,5,6-trichloroguaiacol

fo-53f58ec7e09b438c

Identity

Type
Neutral molecule
CAS
2668-24-8
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4,5,6-trichloroguaiacol

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NIAJPNQTKGWEOI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5Cl3O2/c1-12-4-2-3(8)5(9)6(10)7(4)11/h2,11H,1H3
IUPAC name chemrof:IUPAC_name 2,3,4-Trichloro-6-methoxyphenol
Molecular formula chemrof:molecular_formula C7H5Cl3O2
Molecular mass chemrof:molecular_mass 227.474
Monoisotopic mass chemrof:monoisotopic_mass 225.935512
SMILES string chemrof:smiles_string COc1cc(Cl)c(Cl)c(Cl)c1O

Known URLs

6

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=2668-24-8 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00858745 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/39Q8MK30WF enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J344.893B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17577 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81986167 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
192b9bb7-55a5-45fa-ab54-5db87df8c9e5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3d072cf3-7b9e-4fcd-8eca-7320b769af99 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ba8759fe-f6ae-4440-8cd4-b61948a7a300 Environmental → Air → Indoor EF 3.1 kg 2
7571c025-308d-4092-9417-d1c8dcf5a5bd Environmental → Air → Long-term EF 3.1 kg 0
f544bc49-5704-4899-ba44-5326ccf30b6a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f8314c56-f165-4023-8f2e-01eda8487704 Environmental → Air → Unknown EF 3.1 kg 2
7087f29f-f21b-4660-89af-59c550149c77 Environmental → Ground → Agricultural EF 3.1 kg 2
c48f8b15-aaf1-48e4-8ed1-3319fae9dec1 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9c479a8d-bfbf-41d8-aa6e-1a4a7b37eab3 Environmental → Ground → Unknown EF 3.1 kg 2
4bdcde35-775d-4ed3-b1d3-95d0f3c4e9b5 Environmental → Water → Long-term EF 3.1 kg 0
7c86b1ed-73b6-4d51-a0e6-18eaebabb417 Environmental → Water → Ocean EF 3.1 kg 2
299f2fd5-5f4d-41fc-bd39-4c4338a80638 Environmental → Water → Surface water EF 3.1 kg 2
f1dc61c1-a3cc-419e-99dc-f80171770a78 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-53f58ec7e09b438c",
  "prefLabel": [
    {
      "@value": "4,5,6-trichloroguaiacol",
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    }
  ],
  "altLabel": [
    {
      "@value": "2,3,4-Trichloro-6-methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methoxy-4,5,6-trichlorophenol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2,3,4-trichloro-6-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  "properties": {
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    },
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
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      ],
      "attested_by": {
        "InChI=1S/C7H5Cl3O2/c1-12-4-2-3(8)5(9)6(10)7(4)11/h2,11H,1H3": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      ],
      "provenance": [
        {
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        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
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        },
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          ]
        }
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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": "192b9bb7-55a5-45fa-ab54-5db87df8c9e5",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      "provenance": {
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  "classifications": {
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      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        "prov:wasDerivedFrom": "cas_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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