Brightway Flows 1.0
GitHub

Heptachlorobicyclo[2.2.1]hept-2-ene

fo-466a944df82c8654

Identity

Type
Neutral molecule
CAS
28680-45-7
EC
249-153-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Heptachlorobicyclo[2.2.1]hept-2-ene

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BJNDSDWXVRYXKM-UHFFFAOYSA-N, PXTADLCAVHRXCA-UHFFFAOYSA-N, YGCGNMLFVCPMEZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H3Cl7/c8-2-3(9)6(12)1-5(2,11)4(10)7(6,13)14/h4H,1H2
IUPAC name chemrof:IUPAC_name Heptachlorobicyclo[2.2.1]hept-2-ene
Molecular formula chemrof:molecular_formula C7H3Cl7
SMILES string chemrof:smiles_string ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl

Known URLs

5

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=28680-45-7 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40951345 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/34308 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/73555685 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82929625 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a4172492-c458-4526-b966-8a3a5caa5a7b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
add1382d-948e-4d49-8854-b2def804ddf8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f133074f-0fe0-4ac2-9d2c-f276b9fee18e Environmental → Air → Indoor EF 3.1 kg 2
507d4868-062a-4f80-8994-44f2492571a0 Environmental → Air → Long-term EF 3.1 kg 0
2395d68d-878d-41d3-b112-a48649e5aeb2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b899336b-03fb-46ed-a6e1-8040147f74b5 Environmental → Air → Unknown EF 3.1 kg 2
62b3a4c6-eaf9-4371-bb5a-0785308c184f Environmental → Ground → Agricultural EF 3.1 kg 2
6604a2b3-0533-4925-9e04-85e5b9b16d34 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c7960f8d-4a90-4fd3-a106-48d6c6afc6c5 Environmental → Ground → Unknown EF 3.1 kg 2
c01999c3-2427-42ff-9eae-ed544184f6c0 Environmental → Water → Long-term EF 3.1 kg 0
7be96403-efaa-4163-9965-25dc66067f6d Environmental → Water → Ocean EF 3.1 kg 2
7ff0944b-b610-48d8-9b35-77c128c7e1f5 Environmental → Water → Surface water EF 3.1 kg 2
f4291a17-6f32-4dcf-b5fc-ff849b4e1c79 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-466a944df82c8654",
  "prefLabel": [
    {
      "@value": "Heptachlorobicyclo[2.2.1]hept-2-ene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Bicyclo[2.2.1]hept-2-ene, heptachloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:28680-45-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=28680-45-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H3Cl7"
      ],
      "attested_by": {
        "C7H3Cl7": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:34308",
            "CID:73555685"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BJNDSDWXVRYXKM-UHFFFAOYSA-N",
        "PXTADLCAVHRXCA-UHFFFAOYSA-N",
        "YGCGNMLFVCPMEZ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BJNDSDWXVRYXKM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "PXTADLCAVHRXCA-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "YGCGNMLFVCPMEZ-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:34308",
            "CID:73555685"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Heptachlorobicyclo[2.2.1]hept-2-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H3Cl7/c8-2-3(9)6(12)1-5(2,11)4(10)7(6,13)14/h4H,1H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Heptachlorobicyclo[2.2.1]hept-2-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "ClC1=C(Cl)C2(Cl)CC1(Cl)C(Cl)C2(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H3Cl7/c8-2-3(9)6(12)1-5(2,11)4(10)7(6,13)14/h4H,1H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Heptachlorobicyclo[2.2.1]hept-2-ene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Heptachlorobicyclo[2.2.1]hept-2-ene"
        ]
      },
      "attested_by": {
        "Heptachlorobicyclo[2.2.1]hept-2-ene": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=28680-45-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "28680-45-7"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID40951345",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:73555685;CAS:28680-45-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28680-45-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/34308",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:34308;CAS:28680-45-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[28680-45-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/73555685",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:73555685;CAS:28680-45-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[28680-45-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82929625",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:73555685;CAS:28680-45-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28680-45-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2395d68d-878d-41d3-b112-a48649e5aeb2",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "28680-45-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=28680-45-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=28680-45-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "249-153-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=249-153-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close