3,4,5-Trichloro-2,6-dimethoxyphenol

3,4,5-tricl-2,6-meo Phenol

Property	Value
InChI2D key string chemrof:inchi2d_key_string	ZZCSBXFJFLSDRR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H7Cl3O3/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h12H,1-2H3
IUPAC name chemrof:IUPAC_name	3,4,5-Trichloro-2,6-dimethoxyphenol, 3,4,5-trichloro-2,6-dimethoxyphenol, 3,4,5-trichloro-2,6-dimethoxy-phenol, 3,4,5-tris(chloranyl)-2,6-dimethoxy-phenol
Molecular formula chemrof:molecular_formula	C8H7Cl3O3
Molecular mass chemrof:molecular_mass	257.5
Monoisotopic mass chemrof:monoisotopic_mass	255.946077
SMILES string chemrof:smiles_string	COc1c(O)c(OC)c(Cl)c(Cl)c1Cl

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=2539-26-6	enrich_references.consensus_cas_link
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID7074246	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J569.094C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/17344	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q82002654	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
a23fdeb9-4f90-4ac1-a2c3-c00f99a98c0c	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
47c2bf19-2ffe-43c7-8dcb-d8006a4e3c87	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
cc83284a-f1b4-4f3f-8e4b-c4403651d754	Environmental → Air → Indoor	EF 3.1	kg	2
e81c386b-64cb-48dd-9aef-ad68d7171fb1	Environmental → Air → Long-term	EF 3.1	kg	0
4cded3f4-e68e-4dc8-b142-03a982138b42	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
55512d14-0994-474f-9be4-1e7e32e953a3	Environmental → Air → Unknown	EF 3.1	kg	2
bda3f26f-b34f-4d62-b178-139c445dbc8a	Environmental → Ground → Agricultural	EF 3.1	kg	2
88acaf16-c27d-4df6-b288-8f59dd099f4b	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
292e1051-5b21-464e-bc5d-8b2ab3637298	Environmental → Ground → Unknown	EF 3.1	kg	2
1d837682-2d6e-4d4e-a759-a397f740e583	Environmental → Water → Long-term	EF 3.1	kg	0
d8083919-1e67-433d-8f8d-54db91f8d2a0	Environmental → Water → Ocean	EF 3.1	kg	2
afd8a3ea-c9b6-4763-9462-d58837ca82f3	Environmental → Water → Surface water	EF 3.1	kg	2
2e80df66-a2a0-4c9b-9634-7542483bcf32	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (69 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-5f4dcf659139ffac",
  "prefLabel": [
    {
      "@value": "3,4,5-Trichloro-2,6-dimethoxyphenol",
      "@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": "3,4,5-tricl-2,6-meo Phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H7Cl3O3"
      ],
      "attested_by": {
        "C8H7Cl3O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:17344"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZZCSBXFJFLSDRR-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ZZCSBXFJFLSDRR-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:17344"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,4,5-Trichloro-2,6-dimethoxyphenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,4,5-trichloro-2,6-dimethoxyphenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:17344"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        }
      ],
      "attested_by": {
        "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ],
        "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H7Cl3O3/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h12H,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,4,5-Trichloro-2,6-dimethoxyphenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,4,5-trichloro-2,6-dimethoxyphenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:17344"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H7Cl3O3/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h12H,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus",
          "enrich_references.pubchem_semantic"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3,4,5-Trichloro-2,6-dimethoxyphenol",
        "3,4,5-trichloro-2,6-dimethoxyphenol",
        "3,4,5-trichloro-2,6-dimethoxy-phenol",
        "3,4,5-tris(chloranyl)-2,6-dimethoxy-phenol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3,4,5-Trichloro-2,6-dimethoxyphenol",
          "3,4,5-trichloro-2,6-dimethoxyphenol",
          "CID:17344"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      },
      "attested_by": {
        "3,4,5-Trichloro-2,6-dimethoxyphenol": [
          "opsin_iupac"
        ],
        "3,4,5-trichloro-2,6-dimethoxyphenol": [
          "opsin_iupac",
          "enrich_references.pubchem_semantic"
        ],
        "3,4,5-trichloro-2,6-dimethoxy-phenol": [
          "enrich_references.pubchem_semantic"
        ],
        "3,4,5-tris(chloranyl)-2,6-dimethoxy-phenol": [
          "enrich_references.pubchem_semantic"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        257.5
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        }
      ],
      "attested_by": {
        "257.5": [
          "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": [
        255.946077
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1c(O)c(OC)c(Cl)c(Cl)c1Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O"
          ]
        }
      ],
      "attested_by": {
        "255.946077": [
          "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=J569.094C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17344;CAS:2539-26-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2539-26-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=2539-26-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2539-26-6"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID7074246",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17344;CAS:2539-26-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2539-26-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/17344",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17344;CAS:2539-26-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[2539-26-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82002654",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:17344;CAS:2539-26-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2539-26-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d837682-2d6e-4d4e-a759-a397f740e583",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "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": [
        "2539-26-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2539-26-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2539-26-6"
        }
      ],
      "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"
  ]
}

3,4,5-Trichloro-2,6-dimethoxyphenol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard