Consensus flow list

Oxychlordane

fo-635aa5cf94f070c1

Identity

Type
Neutral molecule
CAS
27304-13-8
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Oxychlordane

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

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VWGNQYSIWFHEQU-IBAUKUMTSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string ClC1=C(Cl)[C@]2(Cl)C3C(Cl)C4(Cl)OC4C3[C@@]1(Cl)C2(Cl)Cl
Molecular formula chemrof:molecular_formula C10H4Cl8O
Molecular mass chemrof:molecular_mass 423.765
Monoisotopic mass chemrof:monoisotopic_mass 419.777036, 419.77704
SMILES string chemrof:smiles_string ClC1=C(Cl)C2(Cl)C3C4OC4(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl

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=27304-13-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81541 enrich_references.chebi_id_link
HMDB https://hmdb.ca/metabolites/HMDB0059571 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/C18146 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16801591 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/4755836 enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
25dcff82-6da5-40c1-8e9b-736e85364515 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fcffbb3f-0946-4df8-b5bb-f4b5a64ade0f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2b43b73b-b838-4723-b51a-062dcbd7ea03 Environmental → Air → Indoor EF 3.1 kg 2
dc9fbdef-f6bd-4843-aa03-3d90c2a552da Environmental → Air → Long-term EF 3.1 kg 0
de4fde02-f10f-46da-83e3-a7c8e08bd6f9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
907f01f6-823c-46c4-a8c1-5869d1ba945c Environmental → Air → Unknown EF 3.1 kg 2
e78429f1-462b-4b64-8e58-3bdc2cddc46b Environmental → Ground → Agricultural EF 3.1 kg 2
57750b39-b451-4766-a631-8931d33a844e Environmental → Ground → Non-agricultural EF 3.1 kg 2
cd74111b-4d0a-4fbe-9e31-79c7bffc9de9 Environmental → Ground → Unknown EF 3.1 kg 2
3a9ea5b0-4a30-4e29-980e-22b7b7ed1499 Environmental → Water → Long-term EF 3.1 kg 0
0b013ebe-0c1d-4d36-8767-46d213884d8c Environmental → Water → Ocean EF 3.1 kg 2
9a782879-afa6-40d7-bc28-871bff263407 Environmental → Water → Surface water EF 3.1 kg 2
c7dfd78f-ee63-415a-8904-ad14978c848c 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-635aa5cf94f070c1",
  "prefLabel": [
    {
      "@value": "Oxychlordane",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(±)-Oxychlordane",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2,4,5,6,7,8,8-Octachloro-2,3-epoxy-3a,4,7,7a-tetrahydro-4,7-Methanoindan",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "1,2,4,5,6,7,8,8-Octachloro-2,3-epoxy-3a,4,7,7a-tetrahydro-exo,endo-4,7-Methanoindan",
      "@language": "en",
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      }
    },
    {
      "@value": "1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0^{2,7}.0^{3,5}]undec-9-ene",
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    },
    {
      "@value": "2,5-Methano-2H-indeno[1,2-b]oxirene, 2,3,4,5,6,6a,7,7-octachloro-1a,1b,5,5a,6,6a-hexahydro-, (1aR,1bS,2R,5S,5aR,6S,6aS)-rel-",
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    },
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      "@value": "2,5-Methano-2H-indeno[1,2-b]oxirene, 2,3,4,5,6,6a,7,7-octachloro-1a,1b,5,5a,6,6a-hexahydro-, (1aα,1bβ,2α,5α,5aβ,6β,6aα)-",
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    },
    {
      "@value": "4,7-Methanoindan, 1,2,4,5,6,7,8,8-octachloro-2,3-epoxy-3a,4,7,7a-tetrahydro-, exo,endo-",
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    },
    {
      "@value": "Octachlor epoxide",
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    },
    {
      "@value": "Oxychlordan",
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    },
    {
      "@value": "rel-(1aR,1bS,2R,5S,5aR,6S,6aS)-2,3,4,5,6,6a,7,7-Octachloro-1a,1b,5,5a,6,6a-hexahydro-2,5-methano-2H-indeno[1,2-b]oxirene",
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    "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": [
        "27304-13-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=27304-13-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=27304-13-8"
        }
      ],
      "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"
  ]
}

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