Consensus flow list

Identity

Type
Neutral molecule
CAS
2539-17-5
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Tetrachloroguaiacol

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YZZVKLJKDFFSFL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3
IUPAC name chemrof:IUPAC_name Tetrachloroguaiacol
Molecular formula chemrof:molecular_formula C7H4Cl4O2
Molecular mass chemrof:molecular_mass 261.919
Monoisotopic mass chemrof:monoisotopic_mass 259.89654
SMILES string chemrof:smiles_string COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl

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=2539-17-5 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:223892 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.217.262 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0044155 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JIU326512E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J50.150F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=102555 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17343 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=107803 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27891191 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1e68a163-211f-4f62-9727-036735a4705d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
64004840-de2a-40c6-b36d-d19fdf5199ab Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8ba79e07-a591-4363-b188-6f80f81d2543 Environmental → Air → Indoor EF 3.1 kg 2
e9235dca-9051-46c8-a06b-2dd73385c263 Environmental → Air → Long-term EF 3.1 kg 0
2295a34b-2cd0-4575-8740-20b9a6c5a700 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
91af0b2c-c55a-4306-99da-80f4f4326476 Environmental → Air → Unknown EF 3.1 kg 2
244405cc-6815-4c52-b79a-45898697d258 Environmental → Ground → Agricultural EF 3.1 kg 2
d28d8996-bc31-4dab-ba67-666dbdb81b80 Environmental → Ground → Non-agricultural EF 3.1 kg 2
13fce7ac-71ee-48f9-8bdd-ad714be30db6 Environmental → Ground → Unknown EF 3.1 kg 2
c17b6024-9706-4fa4-afb2-5cdc8bc068ac Environmental → Water → Long-term EF 3.1 kg 0
a2127c4c-e12c-459f-a67d-e086c0900779 Environmental → Water → Ocean EF 3.1 kg 2
37753568-584a-454a-b68d-30e2d9fc311f Environmental → Water → Surface water EF 3.1 kg 2
9ea0501f-3b2f-4f32-bc66-79e78f7e2e96 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
{
  "flow_object_id": "fo-1cdafc077ba86fba",
  "prefLabel": [
    {
      "@value": "Tetrachloroguaiacol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,3,4,5-Tetrachloro-6-methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2539-17-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2539-17-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methoxytetrachlorophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2539-17-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2539-17-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4,5,6-Tetrachloro-2-methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2539-17-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2539-17-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4,5,6-Tetrachloroguaiacol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
          "CAS:2539-17-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2539-17-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Guaiacol, 3,4,5,6-tetrachloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2,3,4,5-tetrachloro-6-methoxy-",
      "@language": "en",
      "@lang": "en",
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        ],
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  ],
  "properties": {
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      "@value": [
        "C7H4Cl4O2"
      ],
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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            "COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl"
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "YZZVKLJKDFFSFL-UHFFFAOYSA-N"
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      "rdfs:label": "InChIKey",
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          ]
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    },
    "https://w3id.org/chemrof/smiles_string": {
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        },
        {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Tetrachloroguaiacol"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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      },
      "attested_by": {
        "Tetrachloroguaiacol": [
          "opsin_iupac"
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "261.919": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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": [
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          ]
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      ],
      "attested_by": {
        "259.89654": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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  "classifications": {
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      "rdfs:seeAlso": [
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  "@type": [
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}

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