Consensus flow list

2-chloro-1-(2,4-dichlorophenyl)ethanone

fo-2057fc026ba5304d

Identity

Type
Neutral molecule
CAS
4252-78-2
EC
224-218-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-chloro-1-(2,4-dichlorophenyl)ethanone

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VYWPPRLJNVHPEU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
IUPAC name chemrof:IUPAC_name 2-chloro-1-(2,4-dichlorophenyl)ethanone
Molecular formula chemrof:molecular_formula C8H5Cl3O
Molecular mass chemrof:molecular_mass 223.486
Monoisotopic mass chemrof:monoisotopic_mass 221.940598
SMILES string chemrof:smiles_string O=C(CCl)c1ccc(Cl)cc1Cl

Known URLs

9

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=4252-78-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.022.017 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3026190 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1569226 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2E35P7HJI2 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J199F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20250 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1759 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q10844265 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8e93694e-654b-4033-9966-e95399a2c730 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5689daee-ffa7-41a2-9270-04a772a817e1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d443be65-17b8-4356-9ec4-0c14ea482d3c Environmental → Air → Indoor EF 3.1 kg 2
33dbc447-7f8d-4f12-9570-d781180c35d5 Environmental → Air → Long-term EF 3.1 kg 0
7786fe62-eb44-46c7-8c07-d709efeb26ce Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4b36ea6a-7845-4142-a6a0-8770bd567174 Environmental → Air → Unknown EF 3.1 kg 2
17bd425a-a715-414e-80b7-4bdcfc80260f Environmental → Ground → Agricultural EF 3.1 kg 2
1b320a2e-f789-46b2-976e-68fdc65af6cd Environmental → Ground → Non-agricultural EF 3.1 kg 2
ab69b03a-2c50-4862-bc30-8408a427600c Environmental → Ground → Unknown EF 3.1 kg 2
9294a587-1000-4803-b718-3f1d23799de4 Environmental → Water → Long-term EF 3.1 kg 0
d81ca41a-75f6-49ec-a198-5280139b36b0 Environmental → Water → Ocean EF 3.1 kg 2
7b513ab1-d617-4eac-b7c6-6e027daf12fe Environmental → Water → Surface water EF 3.1 kg 2
38e0cc95-4f13-4dcf-ac44-ee602228109c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2057fc026ba5304d",
  "prefLabel": [
    {
      "@value": "2-chloro-1-(2,4-dichlorophenyl)ethanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2′,4′-Trichloroacetophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4,2′-Trichloroacetophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Dichlorophenacyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Chloro-1-(2,4-dichlorophenyl)ethan-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Chloro-1-(2′,4′-dichlorophenyl)ethanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetophenone, 2,2′,4′-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chloromethyl 2,4-dichlorophenyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanone, 2-chloro-1-(2,4-dichlorophenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,2,4-Trichloroacetophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ω-Chloro-2,4-dichloroacetophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4252-78-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H5Cl3O"
      ],
      "attested_by": {
        "C8H5Cl3O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:20250"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(CCl)c1ccc(Cl)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VYWPPRLJNVHPEU-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "VYWPPRLJNVHPEU-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:20250"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(CCl)c1ccc(Cl)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(CCl)c1ccc(Cl)cc1Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-chloro-1-(2,4-dichlorophenyl)ethanone"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(CCl)c1ccc(Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "O=C(CCl)c1ccc(Cl)cc1Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-chloro-1-(2,4-dichlorophenyl)ethanone"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(CCl)c1ccc(Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-chloro-1-(2,4-dichlorophenyl)ethanone"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-chloro-1-(2,4-dichlorophenyl)ethanone"
        ]
      },
      "attested_by": {
        "2-chloro-1-(2,4-dichlorophenyl)ethanone": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        223.486
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1Cl)Cl)C(=O)CCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(CCl)c1ccc(Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "223.486": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        221.940598
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1Cl)Cl)C(=O)CCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(CCl)c1ccc(Cl)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "221.940598": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J199F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4252-78-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.022.017",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4252-78-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4252-78-2"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3026190",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4252-78-2]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2E35P7HJI2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4252-78-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/20250",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[4252-78-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#1759",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4252-78-2]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1569226",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4252-78-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q10844265",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20250;CAS:4252-78-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4252-78-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "17bd425a-a715-414e-80b7-4bdcfc80260f",
    "seed_source": "EF 3.1",
    "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": [
        "4252-78-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=4252-78-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "224-218-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=224-218-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.