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2,3',4,4',5-pentachlorodiphenyl Ether

fo-49a0db36208861a0

Identity

Type
Neutral molecule
CAS
60123-65-1
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,3',4,4',5-pentachlorodiphenyl Ether

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NRAVUGAGYOBXIG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H5Cl5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H
IUPAC name chemrof:IUPAC_name 1,2,4-Trichloro-5-(3,4-dichlorophenoxy)benzene
Molecular formula chemrof:molecular_formula C12H5Cl5O
Molecular mass chemrof:molecular_mass 342.436
Monoisotopic mass chemrof:monoisotopic_mass 339.878303
SMILES string chemrof:smiles_string Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl

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=60123-65-1 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10208873 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1UIA7U28HF enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J599.372E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/43219 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27252912 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d069b108-80aa-4d85-ad30-baf3770ed7f5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2113efc0-2df2-424b-82ad-b75d1560ab01 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
df70415e-d645-4383-a4ae-9d538e68d166 Environmental → Air → Indoor EF 3.1 kg 2
e20d6d2f-a420-40e5-b552-e57396eeb04c Environmental → Air → Long-term EF 3.1 kg 0
fa74b80f-8fb6-44e0-925e-ea3af5964cb6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2954df78-e3b0-4915-bd9a-407ccd236df1 Environmental → Air → Unknown EF 3.1 kg 2
866d4586-4e37-4ad8-b195-aef5626f9610 Environmental → Ground → Agricultural EF 3.1 kg 2
e282b041-b648-470b-8ee4-ae4cf5cca1da Environmental → Ground → Non-agricultural EF 3.1 kg 2
1756bc71-0f51-4037-b6ee-6f236fa0f0df Environmental → Ground → Unknown EF 3.1 kg 2
b599e1b5-b20d-438a-a9f2-1b122bfbda0c Environmental → Water → Long-term EF 3.1 kg 0
c8da3235-8d6b-49e9-93f2-afa0047582e0 Environmental → Water → Ocean EF 3.1 kg 2
590639e8-3ee0-4d9e-b9cd-ee4bc71ec0a0 Environmental → Water → Surface water EF 3.1 kg 2
2f7ce890-399b-41b6-90fc-80ae0baa8f5b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-49a0db36208861a0",
  "prefLabel": [
    {
      "@value": "2,3',4,4',5-pentachlorodiphenyl Ether",
      "@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": "1,2,4-Trichloro-5-(3,4-dichlorophenoxy)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60123-65-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60123-65-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3′,4,4′,5-Pentachlorodiphenyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60123-65-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60123-65-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,3′,4,4′,6-Pentachlorodiphenyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60123-65-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60123-65-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,2,4-trichloro-5-(3,4-dichlorophenoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=60123-65-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H5Cl5O"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
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    },
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        "NRAVUGAGYOBXIG-UHFFFAOYSA-N"
      ],
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        {
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          "prov:hadPrimarySource": [
            "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl"
      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H5Cl5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H"
      ],
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
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          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,2,4-Trichloro-5-(3,4-dichlorophenoxy)benzene"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      },
      "attested_by": {
        "1,2,4-Trichloro-5-(3,4-dichlorophenoxy)benzene": [
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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": [
            "C1=CC(=C(C=C1OC2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "342.436": [
          "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": [
        339.878303
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1OC2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "339.878303": [
          "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=J599.372E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:43219;CAS:60123-65-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60123-65-1]"
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    },
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:wasDerivedFrom": "pubchem.identifiers[60123-65-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1UIA7U28HF",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "pubchem.identifiers[60123-65-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/43219",
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[60123-65-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27252912",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60123-65-1]"
      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1756bc71-0f51-4037-b6ee-6f236fa0f0df",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "60123-65-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=60123-65-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "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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