Ethyl Trichloroacetate

Acetic acid, 2,2,2-trichloro-, ethyl ester
Acetic acid, trichloro-, ethyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	SJMLNDPIJZBEKY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
IUPAC name chemrof:IUPAC_name	Ethyl Trichloroacetate
Molecular formula chemrof:molecular_formula	C4H5Cl3O2
Molecular mass chemrof:molecular_mass	191.441
Monoisotopic mass chemrof:monoisotopic_mass	189.935512
SMILES string chemrof:smiles_string	CCOC(=O)C(Cl)(Cl)Cl

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=515-84-4	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.007.467	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID9060158	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8829	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BR8FKN5Z55	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J133.546D	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/10588	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27274835	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
1254df93-6eb6-4332-a9b8-01a3aa819e21	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
729f0e38-62d6-436a-8b18-f3164350eb1f	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
e7fc168e-f2ba-4ce6-92fe-c0dfbb1b7f5b	Environmental → Air → Indoor	EF 3.1	kg	2
7edc84f6-2333-4b33-8dc0-6b77ece13e22	Environmental → Air → Long-term	EF 3.1	kg	0
109d8256-9c11-4756-9842-79cba65be47b	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
91f8ad29-6433-4156-b8cc-c6aeabdf3b02	Environmental → Air → Unknown	EF 3.1	kg	2
7b420a30-7e57-46fe-a2fb-c07e5a875016	Environmental → Ground → Agricultural	EF 3.1	kg	2
feeb4bef-2c86-4fb1-90ec-70d2186c96bf	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
ea3e3a66-92ce-4564-9d5b-78b1da51bb08	Environmental → Ground → Unknown	EF 3.1	kg	2
02e016c5-9add-4b06-b871-5af3ed803c74	Environmental → Water → Long-term	EF 3.1	kg	0
1783f22f-8a28-4c5b-b2fb-79b1bb87bba6	Environmental → Water → Ocean	EF 3.1	kg	2
442090b6-2cdb-45b7-869a-129d33d15058	Environmental → Water → Surface water	EF 3.1	kg	2
8c378756-db9e-442d-87ba-70e1aa3b7177	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-90b7d03f366520c5",
  "prefLabel": [
    {
      "@value": "Ethyl Trichloroacetate",
      "@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": "Acetic acid, 2,2,2-trichloro-, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:515-84-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=515-84-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, trichloro-, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:515-84-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=515-84-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H5Cl3O2"
      ],
      "attested_by": {
        "C4H5Cl3O2": [
          "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:10588"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SJMLNDPIJZBEKY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SJMLNDPIJZBEKY-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:10588"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCOC(=O)C(Cl)(Cl)Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl Trichloroacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "CCOC(=O)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/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl Trichloroacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Ethyl Trichloroacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Ethyl Trichloroacetate"
        ]
      },
      "attested_by": {
        "Ethyl Trichloroacetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        191.441
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "191.441": [
          "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": [
        189.935512
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C(Cl)(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "189.935512": [
          "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=J133.546D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[515-84-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.007.467",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[515-84-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=515-84-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[515-84-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9060158",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[515-84-4]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8829",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[515-84-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BR8FKN5Z55",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[515-84-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10588",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[515-84-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27274835",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10588;CAS:515-84-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[515-84-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02e016c5-9add-4b06-b871-5af3ed803c74",
    "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": [
        "515-84-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=515-84-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=515-84-4"
        }
      ],
      "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": [
        "208-212-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=208-212-7"
      ],
      "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"
  ]
}

Ethyl Trichloroacetate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard