Consensus flow list

P,p'-dichlorodiphenyldichloroethylene (dde)

fo-cb408e3fe3ed1db4

Identity

Type
Neutral molecule
CAS
72-55-9
EC
200-784-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
62 across every transformer

Structure

Structure diagram for P,p'-dichlorodiphenyldichloroethylene (dde)

What it is used for

2

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
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

Alternative labels

25

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UCNVFOCBFJOQAL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
IUPAC name chemrof:IUPAC_name 1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-chlorobenzene)
Molecular formula chemrof:molecular_formula C14H8Cl4
Molecular mass chemrof:molecular_mass 318.03
Monoisotopic mass chemrof:monoisotopic_mass 315.93801, 315.938011
SMILES string chemrof:smiles_string ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1

Known URLs

39

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=68679-99-2 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=72-55-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16598 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.713 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.065.490 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020374 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1153 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL363207 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB097419 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4M7FS82U08 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0304759 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.358.644F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.817G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C04596 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C04596 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=DICHLOROBIS-CPD enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:6WS enrich_references.chebi_xrefs
pmc pmc:PMC7208238 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3035 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3077 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=166944 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11513126 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15070871 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15710169 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20368122 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22142728 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23415487 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24328540 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28042045 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31792309 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32393266 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33287856 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33756427 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/35623197 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/37236336 enrich_references.chebi_xrefs
reaxys reaxys:1913355 enrich_references.chebi_xrefs
umbbd.compound umbbd.compound:c0406 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q409592 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Dichlorodiphenyldichloroethylene enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
d86cafea-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fe0acd60-3ddc-11dd-a773-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0adb5eba-7f4a-498c-85f7-bf4f38d6503e Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-a772-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a774-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fe0acd60-3ddc-11dd-a771-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a76f-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a778-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a770-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a776-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-9f0b-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
fe0acd60-3ddc-11dd-a775-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
fe0acd60-3ddc-11dd-a777-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (62 changes)

Open the changes page

Full record

Flow object JSON 
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    },
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      "@value": "1,1′-(2,2-Dichloroethenylidene)bis[4-chlorobenzene]",
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    },
    {
      "@value": "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene",
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    },
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-Di(p-chlorophenyl)-1,1-dichloroethylene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-Dichloro-1,1-bis(4-chlorophenyl)ethylene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,4'-DDE",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4,4′-DDE",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=72-55-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,4′-Dichlorodiphenyldichloroethylene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-55-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,1′-(2,2-dichloroethenylidene)bis[4-chloro-",
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      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=72-55-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,1′-(dichloroethenylidene)bis[4-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=72-55-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethylene, 1,1-dichloro-2,2-bis(p-chlorophenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene",
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      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p,p'-DDE",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p,p′-DDE",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72-55-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p,p′-Dichlorodiphenyldichloroethylene",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H8Cl4"
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      "attested_by": {
        "C14H8Cl4": [
          "enrich_references.chebi_semantic",
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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          ]
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1"
      ],
      "provenance": [
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        },
        {
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        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2.",
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    },
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        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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