Brightway Flows 1.0
GitHub

Trichloroacetyl Chloride

fo-5cb583872a1c4f72

Identity

Type
Neutral molecule
CAS
76-02-8
EC
200-926-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Trichloroacetyl Chloride

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PVFOMCVHYWHZJE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2Cl4O/c3-1(7)2(4,5)6
IUPAC name chemrof:IUPAC_name Trichloroacetyl Chloride
Molecular formula chemrof:molecular_formula C2Cl4O
Molecular mass chemrof:molecular_mass 181.833
Monoisotopic mass chemrof:monoisotopic_mass 179.870325
SMILES string chemrof:smiles_string O=C(Cl)C(Cl)(Cl)Cl

Known URLs

13

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=76-02-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.843 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9034070 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=190466 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186657 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9SN86T76Y6 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0259171 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.472I enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA166233721 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6420 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2442 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q908780 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Trichloroacetyl_chloride enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b7f62cf2-2a8c-49ca-a292-3e7cd26a44d5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6223e79a-f03c-40c7-b39c-0f5651ff9d82 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
031a7130-e0bf-4bf0-a931-163055d363f0 Environmental → Air → Indoor EF 3.1 kg 2
664dd29a-0cff-48ae-b7e7-636a782c3353 Environmental → Air → Long-term EF 3.1 kg 0
0526bb6f-6f16-4afb-b2e9-fe43cce6c235 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8fc77c32-2d70-41e2-9be7-ac1049409ee2 Environmental → Air → Unknown EF 3.1 kg 2
ce52fd24-27fc-4aef-878b-a5c486865a03 Environmental → Ground → Agricultural EF 3.1 kg 2
172f44fa-47d7-48e7-ad69-76a9c7e9bb0c Environmental → Ground → Non-agricultural EF 3.1 kg 2
cab1d0a4-0199-4df2-9a47-37c58d1463e2 Environmental → Ground → Unknown EF 3.1 kg 2
204ff6c6-8300-4536-964b-759112cc4b4e Environmental → Water → Long-term EF 3.1 kg 0
d9d82e49-4c92-47e8-99b9-3daacade0683 Environmental → Water → Ocean EF 3.1 kg 2
e3ed5422-86dd-4456-ab4d-fc8f1bc92e16 Environmental → Water → Surface water EF 3.1 kg 2
f080c916-1973-46d6-968a-990495ea3eac Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5cb583872a1c4f72",
  "prefLabel": [
    {
      "@value": "Trichloroacetyl Chloride",
      "@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": "2,2,2-Trichloroacetyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:76-02-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=76-02-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetyl chloride, 2,2,2-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:76-02-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=76-02-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetyl chloride, trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:76-02-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=76-02-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trichloroacetic acid chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:76-02-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=76-02-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trichloroacetochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:76-02-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=76-02-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C2Cl4O"
      ],
      "attested_by": {
        "C2Cl4O": [
          "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:6420"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Cl)C(Cl)(Cl)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PVFOMCVHYWHZJE-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "PVFOMCVHYWHZJE-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:6420"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Cl)C(Cl)(Cl)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(Cl)C(Cl)(Cl)Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Trichloroacetyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Cl)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "O=C(Cl)C(Cl)(Cl)Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C2Cl4O/c3-1(7)2(4,5)6"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Trichloroacetyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Cl)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C2Cl4O/c3-1(7)2(4,5)6": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Trichloroacetyl Chloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Trichloroacetyl Chloride"
        ]
      },
      "attested_by": {
        "Trichloroacetyl Chloride": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        181.833
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(=O)(C(Cl)(Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Cl)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "181.833": [
          "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": [
        179.870325
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(=O)(C(Cl)(Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Cl)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "179.870325": [
          "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=J1.472I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.000.843",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=76-02-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "76-02-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9034070",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=190466",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/Trichloroacetyl_chloride",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9SN86T76Y6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0259171",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6420",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[76-02-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#2442",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186657",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://www.pharmgkb.org/chemical/PA166233721",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q908780",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6420;CAS:76-02-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[76-02-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "031a7130-e0bf-4bf0-a931-163055d363f0",
    "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": [
        "76-02-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=76-02-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=76-02-8"
        }
      ],
      "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": [
        "200-926-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=200-926-7"
      ],
      "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close