Consensus flow list

Identity

Type
Neutral molecule
CAS
33213-65-9
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for β-Endosulfan

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

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RDYMFSUJUZBWLH-LLXUDWAZSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2, InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19-, InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7?,8?,19?
Isomeric SMILES string chemrof:isomeric_smiles_string O=S1OC[C@@H]2[C@H](CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
IUPAC name chemrof:IUPAC_name (2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide, (2R,8S)-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
Molecular formula chemrof:molecular_formula C9H6Cl6O3S
Molecular mass chemrof:molecular_mass 406.929
Monoisotopic mass chemrof:monoisotopic_mass 403.81688, 403.816881
SMILES string chemrof:smiles_string O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

Known URLs

4

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=33213-65-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:232154 enrich_references.chebi_id_link
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12309466 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/33141080 enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
2ecef8ce-b9b0-4376-bc80-255a66a698d9 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ce8ad1d9-96fd-4cde-b8df-8dfb4812f43c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b6c07654-58cd-401f-9f30-57fb9b281402 Environmental → Air → Indoor EF 3.1 kg 2
cc15382d-d593-4f71-8c75-088f19a20018 Environmental → Air → Long-term EF 3.1 kg 0
fee50762-02cc-45ce-b82b-f224b4d01321 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
79f71a48-8890-47ec-9024-a4de116b5a1b Environmental → Air → Unknown EF 3.1 kg 2
ad71449e-c5de-418f-ae7f-fafed2df6373 Environmental → Ground → Agricultural EF 3.1 kg 2
9923fefd-633b-4f34-a835-c126dfb76124 Environmental → Ground → Non-agricultural EF 3.1 kg 2
7c497923-b3bc-41f9-ac1d-f3e5367b6a9c Environmental → Ground → Unknown EF 3.1 kg 2
7cb2a1c8-8c53-4d8a-bb46-575e875952d3 Environmental → Water → Long-term EF 3.1 kg 0
a0daf3e9-f63a-4047-bcac-ce16d9e7947d Environmental → Water → Ocean EF 3.1 kg 2
5325b0b7-bb46-4ca9-99e9-0f06a5b2325c Environmental → Water → Surface water EF 3.1 kg 2
825669be-28c4-4a19-a3bf-05b361fc3fcd Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-37445e65f873944e",
  "prefLabel": [
    {
      "@value": "β-Endosulfan",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-, cyclic sulfite, exo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, (3α,5aα,6β,9β,9aα)-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Endosulfan (beta)",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Endosulfan 2",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Endosulfan B",
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      }
    },
    {
      "@value": "Endosulfan II",
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      }
    },
    {
      "@value": "Endosulphan II",
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      }
    },
    {
      "@value": "General Weed Killer",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Thiodan II",
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      }
    },
    {
      "@value": "α-Thionex",
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      }
    },
    {
      "@value": "β-Benzoepin",
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      }
    },
    {
      "@value": "β-Thiodan",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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        "O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"
      ],
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}

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