Consensus flow list

Aldrin

fo-3ff008fd3b75d416

Identity

Type
NeutralMolecule
CAS
309-00-2
EC
206-215-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Aldrin

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

What it is used for

4

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
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

22

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QBYJBZPUGVGKQQ-SJJAEHHWSA-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 (1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
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

25

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=309-00-2 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/IO200B20.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2564 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.652 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0774 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020040 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/OZE3CLY605 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.362D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07552 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67790 enrich_references.pubchem_identifier_url
patent patent:US2635977 enrich_references.chebi_xrefs
patent patent:US2911447 enrich_references.chebi_xrefs
pesticides pesticides:aldrin enrich_references.chebi_xrefs
ppdb ppdb:21 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12310947 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2761 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2762 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/18427830 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21724225 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26449612 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28101603 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28393264 enrich_references.chebi_xrefs
reaxys reaxys:2336652 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q409054 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Aldrin enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
041ff94c-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 6
4d9a8790-3ddd-11dd-8e58-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
e49058ae-2b2c-4af6-ae56-9e9ef91dc678 Environmental → Air → Indoor EF 3.1 kg 6
4d9a8790-3ddd-11dd-8e57-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8e59-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
4d9a8790-3ddd-11dd-8e56-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 6
4d9a8790-3ddd-11dd-9904-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 6
4d9a8790-3ddd-11dd-8e5d-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 6
71ed1381d8c8485c8df3a9050d4a103d477a8732 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
4d9a8790-3ddd-11dd-9905-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 6
4d9a8790-3ddd-11dd-8e5b-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8e5e-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 6
4d9a8790-3ddd-11dd-8e5a-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 6
4d9a8790-3ddd-11dd-8e5c-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
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    {
      "@value": "Aldocit",
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    {
      "@value": "Aldrex 25",
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    },
    {
      "@value": "Aldrex 40",
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    },
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      "@value": "aldrine",
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      "@value": "Andrex 40",
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    },
    {
      "@value": "ENT 15,949",
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    },
    {
      "@value": "HHDN",
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    },
    {
      "@value": "Kortofin",
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    },
    {
      "@value": "MeSH ID: D000452",
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      }
    },
    {
      "@value": "Octalene",
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    },
    {
      "@value": "rel-(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Seedrin",
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    },
    {
      "@value": "Tatuzinho",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
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        "C12H8Cl6"
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      "rdfs:label": "InChI",
      "@value": [
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        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
      "rdfs:label": "pesticide",
      "http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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