Consensus flow list

Identity

Type
Neutral molecule
CAS
3734-48-3
EC
223-096-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
63 across every transformer

Structure

Structure diagram for 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1h-indene

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XCJXQCUJXDUNDN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2
IUPAC name chemrof:IUPAC_name 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1h-indene, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene
Molecular formula chemrof:molecular_formula C10H6Cl6
Molecular mass chemrof:molecular_mass 338.876
Monoisotopic mass chemrof:monoisotopic_mass 335.860066
SMILES string chemrof:smiles_string ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl

Known URLs

8

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=3734-48-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.020.997 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2027545 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y0NOO4CU6D enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0250092 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J598C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/19519 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81983950 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3426dc35-7bb2-4737-9a74-f8fa3f57fcde Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3a6ad387-bb19-46f3-903f-abc8a27c4fe6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a4a9d0d4-10eb-4660-b756-62f6a08a5416 Environmental → Air → Indoor EF 3.1 kg 2
b05b37be-1ff5-4738-bebd-0c3246a92cc3 Environmental → Air → Long-term EF 3.1 kg 0
5f4f651d-fc47-426c-9d49-fa5c404c35c5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ffba9c97-79f1-4167-824b-125b55bbd5ac Environmental → Air → Unknown EF 3.1 kg 2
d95bcd18-6573-401e-8c1e-ee4482419f06 Environmental → Ground → Agricultural EF 3.1 kg 2
fe5af13d-054e-4f0a-9950-871011733e11 Environmental → Ground → Non-agricultural EF 3.1 kg 2
80bd762f-17db-4c92-9cc3-f23b52180e07 Environmental → Ground → Unknown EF 3.1 kg 2
fc7779b9-7115-4a8d-9bf8-0b968197f2ad Environmental → Water → Long-term EF 3.1 kg 0
696564d9-8f33-4b30-9128-28dfddc2a214 Environmental → Water → Ocean EF 3.1 kg 2
9c4b7db8-70d3-4ba8-995c-f7fc2a7e0194 Environmental → Water → Surface water EF 3.1 kg 2
490e819a-db5f-44ed-bf17-dc415bbde7e0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (63 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d21dafe3821e0243",
  "prefLabel": [
    {
      "@value": "4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1h-indene",
      "@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": "4,5,6,7,8,8-Hexachloro-3a,4,7,7a-tetrahydro-4,7-methanoindene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3734-48-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3734-48-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,7-Methano-1H-indene, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3734-48-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3734-48-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,7-Methanoindene, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3734-48-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3734-48-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chlordene",
      "@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=3734-48-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H6Cl6"
      ],
      "attested_by": {
        "C10H6Cl6": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl"
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XCJXQCUJXDUNDN-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "XCJXQCUJXDUNDN-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl"
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl"
      ],
      "provenance": [
        {
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        },
        {
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        },
        {
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      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2"
      ],
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl"
          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1h-indene",
        "4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1h-indene",
          "4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene"
        ]
      },
      "attested_by": {
        "4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1h-indene": [
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        ],
        "4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl"
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      ],
      "attested_by": {
        "338.876": [
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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": [
        335.860066
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "335.860066": [
          "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=J598C",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3734-48-3]"
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  ],
  "created_from": {
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    "seed_uuid": "3426dc35-7bb2-4737-9a74-f8fa3f57fcde",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
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  },
  "classifications": {
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      ],
      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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