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3,4,5-trichlorocatechol

fo-e9c4d6970113b395

Identity

Type
Neutral molecule
CAS
56961-20-7
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 3,4,5-trichlorocatechol

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FUTDYIMYZIMPBJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H
IUPAC name chemrof:IUPAC_name 3,4,5-trichlorocatechol
Molecular formula chemrof:molecular_formula C6H3Cl3O2
Molecular mass chemrof:molecular_mass 213.447
Monoisotopic mass chemrof:monoisotopic_mass 211.919862
SMILES string chemrof:smiles_string Oc1cc(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=56961-20-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.405.481 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9074060 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J570.391C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/32816 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82002587 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f3151975-b555-46e5-b941-d2d98ed8873f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
89945d2e-acd5-4a93-91be-5f8c3630c857 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f5c5ba0f-84b9-45d8-bf49-692c080c5cd7 Environmental → Air → Indoor EF 3.1 kg 2
62b9b714-bf62-4561-b743-99b3d685bd73 Environmental → Air → Long-term EF 3.1 kg 0
b3a21450-9401-41dd-8cd0-4c8bc4ce1e64 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5961ba50-2def-4ead-aeb7-2cd83a203ca5 Environmental → Air → Unknown EF 3.1 kg 2
37ac35cb-8f4b-4cd4-99cb-ce7bed7d5afe Environmental → Ground → Agricultural EF 3.1 kg 2
33816390-2372-440e-b8cc-344ef0db6efb Environmental → Ground → Non-agricultural EF 3.1 kg 2
6650432a-6bd0-44ea-818f-43ea0b7796d6 Environmental → Ground → Unknown EF 3.1 kg 2
a76274b1-0bc6-4411-8785-892c0bb47e33 Environmental → Water → Long-term EF 3.1 kg 0
c739371b-29ed-400e-9422-86a280ddd767 Environmental → Water → Ocean EF 3.1 kg 2
ecd3f75a-0af0-42cb-942c-e2e69c5bf166 Environmental → Water → Surface water EF 3.1 kg 2
cb6a2c0c-eaba-4c36-9d2b-de3d7a106933 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e9c4d6970113b395",
  "prefLabel": [
    {
      "@value": "3,4,5-trichlorocatechol",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FUTDYIMYZIMPBJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
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        },
        {
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        }
      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H"
      ],
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1cc(Cl)c(Cl)c(Cl)c1O"
          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus",
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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": [
        211.919862
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1cc(Cl)c(Cl)c(Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "211.919862": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J570.391C",
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
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      "provenance": {
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    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9074060",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[56961-20-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/32816",
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[56961-20-7]"
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[56961-20-7]"
      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "33816390-2372-440e-b8cc-344ef0db6efb",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "56961-20-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=56961-20-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=56961-20-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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