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3,4,5-trichloro-2-methoxyphenol

fo-2a951dfeb7224ce8

Identity

Type
Neutral molecule
CAS
57057-83-7
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3,4,5-trichloro-2-methoxyphenol

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string RKEHLKXRUVUBJN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5Cl3O2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,11H,1H3
IUPAC name chemrof:IUPAC_name 3,4,5-trichloro-2-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 COc1c(O)cc(Cl)c(Cl)c1Cl

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=57057-83-7 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7052232 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CKU7F6F2ED enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J86.604K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/42115 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81976710 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
74545c40-e5e3-4259-9502-b7acf053f736 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
de51afd7-35b4-4796-8c4f-959759262135 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2956a0c4-bb15-4403-afdf-dc9c6e1b569e Environmental → Air → Indoor EF 3.1 kg 2
a56a261b-fc7a-4cb3-9cd0-82808d1c5b21 Environmental → Air → Long-term EF 3.1 kg 0
340c8fef-d76b-42bc-b074-7dc0a021f7cf Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
dcc0e040-2f02-421d-945a-4805a9f8d203 Environmental → Air → Unknown EF 3.1 kg 2
2c2406c3-7bf9-439d-9642-f9f34d8a44f3 Environmental → Ground → Agricultural EF 3.1 kg 2
2db7bffb-4d61-4710-a4f6-e4c7dd552006 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c691d529-f3eb-43ad-9949-db7cfa5992a7 Environmental → Ground → Unknown EF 3.1 kg 2
2f73d33b-1fa7-40fa-8d96-268b08a11d10 Environmental → Water → Long-term EF 3.1 kg 0
b5c26a8b-7a63-43e8-aa61-a988852c4e53 Environmental → Water → Ocean EF 3.1 kg 2
ec5f798b-6c97-4cd1-bfef-9d7c4e76a703 Environmental → Water → Surface water EF 3.1 kg 2
fcbf7ca7-b447-475f-bef9-654da6155994 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-2a951dfeb7224ce8",
  "prefLabel": [
    {
      "@value": "3,4,5-trichloro-2-methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3,4,5-Trichloroguaiacol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57057-83-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 3,4,5-trichloro-2-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C7H5Cl3O2"
      ],
      "attested_by": {
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        ]
      },
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      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "RKEHLKXRUVUBJN-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "COc1c(O)cc(Cl)c(Cl)c1Cl"
      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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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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      ],
      "provenance": [
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          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H5Cl3O2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,11H,1H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        ]
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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": [
            "COc1c(O)cc(Cl)c(Cl)c1Cl"
          ]
        }
      ],
      "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": [
        225.935512
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C=C1O)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(O)cc(Cl)c(Cl)c1Cl"
          ]
        }
      ],
      "attested_by": {
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          "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=J86.604K",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[57057-83-7]"
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    },
    {
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      "provenance": {
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    },
    {
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    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[57057-83-7]"
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    },
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[57057-83-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2956a0c4-bb15-4403-afdf-dc9c6e1b569e",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "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": [
        "57057-83-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=57057-83-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=57057-83-7"
        }
      ],
      "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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