Brightway Flows 1.0
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Ethyl 4,4,4-trifluoro-3-oxobutanoate

fo-a58ab5391606ab90

Identity

Type
Neutral molecule
CAS
372-31-6
EC
206-750-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Ethyl 4,4,4-trifluoro-3-oxobutanoate

Alternative labels

15

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OCJKUQIPRNZDTK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
IUPAC name chemrof:IUPAC_name Ethyl 4,4,4-trifluoro-3-oxobutanoate
Molecular formula chemrof:molecular_formula C6H7F3O3
Molecular mass chemrof:molecular_mass 184.113
Monoisotopic mass chemrof:monoisotopic_mass 184.034729
SMILES string chemrof:smiles_string CCOC(=O)CC(=O)C(F)(F)F

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=372-31-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.137 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5059905 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=42739 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL152164 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KM9XB46R5T enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J150.821K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/67793 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q17321524 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ceeb3861-8c1d-4cb4-8d79-ef79999d6ae4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8ce0d73b-5942-43f8-a758-acbaa7727896 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7e2006ce-a3b3-434e-a4d3-cfd87241b5cd Environmental → Air → Indoor EF 3.1 kg 2
abeb6770-820f-4aab-96bb-951973685af4 Environmental → Air → Long-term EF 3.1 kg 0
253e91e6-c058-459b-9c9b-595e0217b903 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
40cefb0d-6ef2-40a7-9615-ac8c086a62b5 Environmental → Air → Unknown EF 3.1 kg 2
f089c523-57b0-4f0c-b5e0-b2d61c62f36b Environmental → Ground → Agricultural EF 3.1 kg 2
2114e45d-fee5-47a3-adeb-b2a79c0a726e Environmental → Ground → Non-agricultural EF 3.1 kg 2
14eac11b-d9f4-4e3b-8b46-74aec05fe270 Environmental → Ground → Unknown EF 3.1 kg 2
9bb7cfde-4672-42f7-b771-ccd93ada147e Environmental → Water → Long-term EF 3.1 kg 0
d6cb4d83-dc8e-4ffa-8417-ca96b36742cf Environmental → Water → Ocean EF 3.1 kg 2
c0e61a31-3dce-41c8-a0ad-9a86d0aef4d7 Environmental → Water → Surface water EF 3.1 kg 2
8e2ed4fc-34c1-4f6e-b29f-8b83e66966d6 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 
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      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "372-31-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=372-31-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=372-31-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "206-750-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=206-750-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

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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

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