Consensus flow list

Identity

Type
NeutralMolecule
CAS
2431-50-7
EC
219-397-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,3,4-trichlorobut-1-ene

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WZUZDBPJFHQVJC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2
IUPAC name chemrof:IUPAC_name 2,3,4-trichlorobut-1-ene
Molecular formula chemrof:molecular_formula C4H5Cl3
Molecular mass chemrof:molecular_mass 159.443
Monoisotopic mass chemrof:monoisotopic_mass 157.945683
SMILES string chemrof:smiles_string C=C(Cl)C(Cl)CCl

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=2431-50-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.635 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0587 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6027474 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/46L30TX16V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J70.087H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17073 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2322 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q1833459 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6221b695-cf80-4fda-855f-f7dc2bc9bdb8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6675befd-32f5-4790-8856-a2f77bb93d1e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
653e1ac4-fc17-4012-b1ed-ec5f4a2e1aa4 Environmental → Air → Indoor EF 3.1 kg 2
72db0af2-4cbd-492d-aa40-dc633a647c3d Environmental → Air → Long-term EF 3.1 kg 0
598131a0-99fc-40d5-b491-ae0de2a3c965 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6bb66248-0dac-4b85-936f-9640fa96d6c2 Environmental → Air → Unknown EF 3.1 kg 2
27f89720-019f-4c12-a244-cf66b8c43353 Environmental → Ground → Agricultural EF 3.1 kg 2
ae2bce8a-95db-4c9f-9b56-202235e06a98 Environmental → Ground → Non-agricultural EF 3.1 kg 2
19a351b4-e2b5-43e0-8b68-39c4ed417e36 Environmental → Ground → Unknown EF 3.1 kg 2
ad7508f4-6426-4aae-9852-b706d2e736a9 Environmental → Water → Long-term EF 3.1 kg 0
d427caf9-9264-4ab8-b58e-4d67c05d5fa9 Environmental → Water → Ocean EF 3.1 kg 2
f04586f5-6327-4b6b-9a48-24ed364ffd3b Environmental → Water → Surface water EF 3.1 kg 2
9b33cbe0-8cc5-484d-85d9-2ff51c9cad68 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-15c57edc0fbf1189",
  "prefLabel": [
    {
      "@value": "2,3,4-trichlorobut-1-ene",
      "@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-Butene, 2,3,4-trichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2431-50-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2431-50-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3,4-Trichloro-1-butene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2431-50-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2431-50-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H5Cl3"
      ],
      "attested_by": {
        "C4H5Cl3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(Cl)C(Cl)CCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "WZUZDBPJFHQVJC-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "provenance": [
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          ]
        },
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          ]
        }
      ],
      "attested_by": {
        "C=C(Cl)C(Cl)CCl": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2"
      ],
      "provenance": [
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        },
        {
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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": [
        "2,3,4-trichlorobut-1-ene"
      ],
      "provenance": {
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        ]
      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C(CCl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(Cl)C(Cl)CCl"
          ]
        }
      ],
      "attested_by": {
        "159.443": [
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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": [
        157.945683
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C(CCl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(Cl)C(Cl)CCl"
          ]
        }
      ],
      "attested_by": {
        "157.945683": [
          "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=J70.087H",
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    },
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "19a351b4-e2b5-43e0-8b68-39c4ed417e36",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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}

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