Consensus flow list

Identity

Type
NeutralMolecule
CAS
465-73-6
EC
207-366-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (1α,4α,4aβ,5β,8β8aβ)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QBYJBZPUGVGKQQ-DIFDVCDBSA-N, QBYJBZPUGVGKQQ-KCHUEWMZSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6-,7+,10-,11+
Isomeric SMILES string chemrof:isomeric_smiles_string ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@@H]3C4)[C@@]1(Cl)C2(Cl)Cl
IUPAC name chemrof:IUPAC_name 1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1R,4S,4aS,5R,8S,8aR)-rel-
Molecular formula chemrof:molecular_formula C12H8Cl6
Molecular mass chemrof:molecular_mass 364.914
Monoisotopic mass chemrof:monoisotopic_mass 361.875716, 361.87572
SMILES string chemrof:smiles_string ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl

Known URLs

3

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=465-73-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82100 enrich_references.chebi_id_link
KEGG https://www.genome.jp/entry/C18961 enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
1fdbf6e0-beac-4597-b9b2-528de1ea38f4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
eb2e8a8a-9506-49ca-a571-8bd1df48498d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
fe66587c-4ca7-443b-9c11-b3c3b49b445d Environmental → Air → Indoor EF 3.1 kg 2
57f15aa8-2223-4454-863e-4bc12851b63b Environmental → Air → Long-term EF 3.1 kg 0
64029edc-a495-4e6f-8cc3-8b5e1fa92713 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4b5662b1-f468-492e-99e0-94b0ccf370b5 Environmental → Air → Unknown EF 3.1 kg 2
72ff6177-9822-4e16-a38c-8e388e4ee582 Environmental → Ground → Agricultural EF 3.1 kg 2
64cc40ca-a768-40d3-9406-9a99a8583301 Environmental → Ground → Non-agricultural EF 3.1 kg 2
945971eb65966d63d353776371caf3bb44516a51 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
65d574d6-b298-448c-8c37-7c277c0177e3 Environmental → Ground → Unknown EF 3.1 kg 2
aecc9d65-24ea-4733-b60e-32cd202868eb Environmental → Water → Long-term EF 3.1 kg 0
7e673fb0-278b-4c23-86ea-443257aaf8f4 Environmental → Water → Ocean EF 3.1 kg 2
3f965e6f-2cd0-418b-a8dc-0df43d7a01f3 Environmental → Water → Surface water EF 3.1 kg 2
892fe18b-ec06-4fc8-a40c-6eab7b0d1038 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-939109ec9a05ec51",
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      "@value": "(1α,4α,4aβ,5β,8β8aβ)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene",
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  "altLabel": [
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    {
      "@value": "Isodrin (insecticide)",
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    },
    {
      "@value": "rel-(1R,4S,4aS,5R,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene",
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  "properties": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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          "prov:hadPrimarySource": [
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  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1fdbf6e0-beac-4597-b9b2-528de1ea38f4",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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  "classifications": {
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=465-73-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=465-73-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "207-366-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=207-366-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "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"
  ]
}

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