Brightway Flows 1.0
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Ethyl Trichloroacetate

fo-90b7d03f366520c5

Identity

Type
Neutral molecule
CAS
515-84-4
EC
208-212-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Ethyl Trichloroacetate

Alternative labels

2

Properties

PropertyValue
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

Known URLs

8

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 https://www.wikidata.org/wiki/Q27274835 enrich_references.pubchem_identifier_url

Elementary flows

13
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

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-90b7d03f366520c5",
  "prefLabel": [
    {
      "@value": "Ethyl Trichloroacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Acetic acid, 2,2,2-trichloro-, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "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": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=515-84-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C4H5Cl3O2"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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        },
        {
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    },
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    },
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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          "prov:hadPrimarySource": [
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      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        ]
      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      ],
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          ]
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
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      ],
      "attested_by": {
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
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        ]
      },
      "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": {
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    },
    {
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    {
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  ],
  "created_from": {
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    "seed_uuid": "02e016c5-9add-4b06-b871-5af3ed803c74",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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        "515-84-4"
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
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  "@type": [
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  ]
}

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