Consensus flow list

Identity

Type
Neutral molecule
CAS
4329-03-7
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Ethoxychlor

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string RMWNXWAWVFPXNO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H19Cl3O2/c1-3-22-15-9-5-13(6-10-15)17(18(19,20)21)14-7-11-16(12-8-14)23-4-2/h5-12,17H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name 1,1,1-Trichloro-2,2-bis(p-ethoxyphenyl)ethane
Molecular formula chemrof:molecular_formula C18H19Cl3O2
Molecular mass chemrof:molecular_mass 373.707
Monoisotopic mass chemrof:monoisotopic_mass 372.045063
SMILES string chemrof:smiles_string CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1

Known URLs

7

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=4329-03-7 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80195807 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=79266 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GA5C2MEX39 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.983J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20326 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q83068872 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a8152dff-03e8-4aa3-9276-482bef6dacbf Environmental → Air → Aircraft cruise height EF 3.1 kg 2
dd4e6951-2487-47b3-9a2b-e2c26b8323d9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5e63aa75-135f-48eb-8225-e4884314e227 Environmental → Air → Indoor EF 3.1 kg 2
258b8bce-035c-4ee9-a5c8-1b35c03f9de1 Environmental → Air → Long-term EF 3.1 kg 0
0cb86230-9357-4248-b9a9-c0cef1592f23 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
238efa78-db8a-4c65-bd58-6a02c7166dd0 Environmental → Air → Unknown EF 3.1 kg 2
5e6f9281-538c-4be8-a4bf-2bd6f0e4c09b Environmental → Ground → Agricultural EF 3.1 kg 2
baf1f303-a68f-4538-99ea-15c52eadfed0 Environmental → Ground → Non-agricultural EF 3.1 kg 2
93fc271e-c4f5-43c7-8b82-7db74b276387 Environmental → Ground → Unknown EF 3.1 kg 2
19deab84-1c86-4037-b557-155cfc4ac615 Environmental → Water → Long-term EF 3.1 kg 0
6ecf3526-e319-4fc7-81cb-f6a35f20f57f Environmental → Water → Ocean EF 3.1 kg 2
6e1aacfe-492f-40a8-8745-b60e7041e822 Environmental → Water → Surface water EF 3.1 kg 2
ff37f518-d0e7-4705-92fa-fbd88e0c022e 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-6a49c9d96fe08359",
  "prefLabel": [
    {
      "@value": "Ethoxychlor",
      "@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": "1,1,1-Trichloro-2,2-bis(p-ethoxyphenyl)ethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4329-03-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1′-(2,2,2-Trichloroethylidene)bis[4-ethoxybenzene]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4329-03-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Ethoxy-4-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4329-03-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,1′-(2,2,2-trichloroethylidene)bis[4-ethoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4329-03-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethane, 1,1,1-trichloro-2,2-bis(p-ethoxyphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4329-03-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethane, 1,1,1-trichloro-2,2-di-p-phenetyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4329-03-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H19Cl3O2"
      ],
      "attested_by": {
        "C18H19Cl3O2": [
          "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:20326"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RMWNXWAWVFPXNO-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RMWNXWAWVFPXNO-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:20326"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1,1-Trichloro-2,2-bis(p-ethoxyphenyl)ethane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H19Cl3O2/c1-3-22-15-9-5-13(6-10-15)17(18(19,20)21)14-7-11-16(12-8-14)23-4-2/h5-12,17H,3-4H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1,1-Trichloro-2,2-bis(p-ethoxyphenyl)ethane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C18H19Cl3O2/c1-3-22-15-9-5-13(6-10-15)17(18(19,20)21)14-7-11-16(12-8-14)23-4-2/h5-12,17H,3-4H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1,1-Trichloro-2,2-bis(p-ethoxyphenyl)ethane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,1,1-Trichloro-2,2-bis(p-ethoxyphenyl)ethane"
        ]
      },
      "attested_by": {
        "1,1,1-Trichloro-2,2-bis(p-ethoxyphenyl)ethane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        373.707
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(Cl)(Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "373.707": [
          "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": [
        372.045063
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(Cl)(Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "372.045063": [
          "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=J42.983J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20326;CAS:4329-03-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4329-03-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20326;CAS:4329-03-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4329-03-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80195807",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20326;CAS:4329-03-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4329-03-7]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=79266",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20326;CAS:4329-03-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4329-03-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GA5C2MEX39",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20326;CAS:4329-03-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4329-03-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/20326",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20326;CAS:4329-03-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[4329-03-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83068872",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20326;CAS:4329-03-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4329-03-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0cb86230-9357-4248-b9a9-c0cef1592f23",
    "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": [
        "4329-03-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=4329-03-7"
        }
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.