Consensus flow list

Identity

Type
NeutralMolecule
CAS
921-03-9
EC
213-063-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1,1,3-trichloroacetone

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZWILTCXCTVMANU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2
IUPAC name chemrof:IUPAC_name 1,1,3-trichloroacetone
Molecular formula chemrof:molecular_formula C3H3Cl3O
Molecular mass chemrof:molecular_mass 161.415
Monoisotopic mass chemrof:monoisotopic_mass 159.924948
SMILES string chemrof:smiles_string O=C(CCl)C(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=921-03-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.876 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021680 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183118 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8N0B05BDRQ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J69.886E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13530 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27270768 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0124200d-c5e4-4e6d-b4f6-8222c711b102 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c898ae34-bd39-4a4b-b8cb-6e309f67a7d7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0e84492a-ad9f-4c12-89b3-e921fb98cd11 Environmental → Air → Indoor EF 3.1 kg 2
a2bcf55c-7ddb-4e33-b6e0-de3cd847eaad Environmental → Air → Long-term EF 3.1 kg 0
03795132-6725-4b47-b78c-a9785598e46f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ce9aaad1-3407-4582-b450-7e2996d5d54e Environmental → Air → Unknown EF 3.1 kg 2
10767323-872e-4e82-bd6e-145f9aa36436 Environmental → Ground → Agricultural EF 3.1 kg 2
aa924e13-864a-4dce-8d0e-a86440fb718c Environmental → Ground → Non-agricultural EF 3.1 kg 2
1be43592-fc56-4cdd-b683-de42ca195849 Environmental → Ground → Unknown EF 3.1 kg 2
6df8230e-cb52-47f4-92ff-98c2a35dbdaa Environmental → Water → Long-term EF 3.1 kg 0
872631a0-a6ef-4703-9ce9-e389d58dbe14 Environmental → Water → Ocean EF 3.1 kg 2
7ef45b19-5296-418a-b1c3-e17d32492ba7 Environmental → Water → Surface water EF 3.1 kg 2
a3db9eb2-8094-4097-af72-6421d0c0cace 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-3d12b7de3f6a7b65",
  "prefLabel": [
    {
      "@value": "1,1,3-trichloroacetone",
      "@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": "1,1,2-Trichloroacetone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:921-03-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=921-03-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1,3-Trichloro-2-propanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:921-03-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=921-03-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Propanone, 1,1,3-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=921-03-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,α′,α′-Trichloroacetone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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      ],
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      },
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      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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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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      ],
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
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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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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(CCl)C(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "161.415": [
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "O=C(CCl)C(Cl)Cl"
          ]
        }
      ],
      "attested_by": {
        "159.924948": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  ],
  "created_from": {
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    "seed_uuid": "0124200d-c5e4-4e6d-b4f6-8222c711b102",
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    "semantic_typing": {
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  "@type": [
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}

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