Consensus flow list

Identity

Type
NeutralMolecule
CAS
76-44-8
EC
200-962-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Heptachlor

What it is used for

5

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI
insecticide CHEBI:24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. ChEBI
persistent organic pollutant CHEBI:77853 Any environmental contaminant that is resistant to environmental degradation through photolytic, biological or chemical processes. Such substances can have significant impact on health and the environment, as they persist in the environment, bioaccumulate in animal tissue and so biomagnify in food chains. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

20

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FRCCEHPWNOQAEU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
IUPAC name chemrof:IUPAC_name 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene
Molecular formula chemrof:molecular_formula C10H5Cl7
Molecular mass chemrof:molecular_mass 373.321
Monoisotopic mass chemrof:monoisotopic_mass 369.82109, 369.821094
SMILES string chemrof:smiles_string ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl

Known URLs

22

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=76-44-8 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/PCAAE60.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34785 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.876 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0743 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020679 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8930 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL194400 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0253094 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2903.82.00.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.240A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14185 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14185 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55029 enrich_references.pubchem_identifier_url
ppdb ppdb:378 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3589 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2761 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/24177859 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24577234 enrich_references.chebi_xrefs
reaxys reaxys:2058523 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q417891 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Heptachlor enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
e2faddaa-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 6
fe0acd60-3ddc-11dd-a65c-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
b64147c3-4b23-40b1-8607-ad1a60454cef Environmental → Air → Indoor EF 3.1 kg 6
fe0acd60-3ddc-11dd-a65b-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a65d-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
fe0acd60-3ddc-11dd-a65a-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 6
fe0acd60-3ddc-11dd-a658-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 6
fe0acd60-3ddc-11dd-a661-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 6
668f80125d7f4414812002ae66a933e3aaea5e91 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fe0acd60-3ddc-11dd-a659-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 6
fe0acd60-3ddc-11dd-a65f-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a662-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 6
fe0acd60-3ddc-11dd-a65e-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 6
fe0acd60-3ddc-11dd-a660-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-03e8a89e933aabf1",
  "prefLabel": [
    {
      "@value": "Heptachlor",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,4,5,6,7,10,10-Heptachloro-4,7,8,9-tetrahydro-4,7-methyleneindene",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene",
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    },
    {
      "@value": "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene",
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      }
    },
    {
      "@value": "1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methanoindene",
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    {
      "@value": "1,4,5,6,7,8,8-Heptachloro-3α,4,7,7α-tetrahydro-4,7-endo-methanoindene",
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    },
    {
      "@value": "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "3-chlorochlordene",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "4,7-Methano-1H-indene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-",
      "@language": "en",
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    },
    {
      "@value": "4,7-Methanoindene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-",
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      }
    },
    {
      "@value": "Aahepta",
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      }
    },
    {
      "@value": "Agroceres",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Arbinex 30TN",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "ENT 15,152",
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        ],
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      }
    },
    {
      "@value": "GPKh",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hepta",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Heptachlorane",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Heptamul",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Heptox",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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      }
    },
    {
      "@value": "MeSH ID: D006533",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rhodiachlor",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H5Cl7"
      ],
      "attested_by": {
        "C10H5Cl7": [
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
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        },
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      "rdfs:label": "InChI",
      "@value": [
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      ],
      "attested_by": {
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      "@value": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@value": [
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