Consensus flow list

Identity

Type
NeutralMolecule
CAS
101-27-9
EC
202-930-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Barban

What it is used for

2

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
herbicide CHEBI:24527 A substance used to destroy plant pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

20

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MCOQHIWZJUDQIC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
IUPAC name chemrof:IUPAC_name 4-chloro-2-butynyl 3-chlorocarbanilate
Molecular formula chemrof:molecular_formula C11H9Cl2NO2
Molecular mass chemrof:molecular_mass 258.104
Monoisotopic mass chemrof:monoisotopic_mass 257.00103, 257.001034
SMILES string chemrof:smiles_string O=C(Nc1cccc(Cl)c1)OCC#CCCl

Known URLs

24

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
agr agr:IND87074542 enrich_references.chebi_xrefs
agr agr:IND87099844 enrich_references.chebi_xrefs
agr agr:IND92063155 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=101-27-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33421 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.665 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3041617 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=29168 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1570161 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/33306K781F enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0248869 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.988C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19059 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19059 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=54884 enrich_references.pubchem_identifier_url
patent patent:US2906614 enrich_references.chebi_xrefs
pesticides pesticides:barban enrich_references.chebi_xrefs
ppdb ppdb:1108 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7551 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3077 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/5009514 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/5453300 enrich_references.chebi_xrefs
reaxys reaxys:2376181 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q9165259 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
0ad84bb5-df99-4c78-bbb4-f1e24a80b116 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3288fbd3-1361-4e67-a451-358aeeaa6bbd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7086e00a-5da8-4b71-9b4f-86e054f65e7b Environmental → Air → Indoor EF 3.1 kg 2
ac5d7bd0-3d07-4938-921d-8386f9e0e2dc Environmental → Air → Long-term EF 3.1 kg 0
4d4a9142-0aae-415f-8389-dccddac46f55 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
630d50fc-e827-43ab-b333-09fb26b8789b Environmental → Air → Unknown EF 3.1 kg 2
ffe16906-5fb5-4913-88cf-1454d2161517 Environmental → Ground → Agricultural EF 3.1 kg 2
1a9dce6c-44fc-4908-9ee5-e5836a834c13 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5224dcbe433777491c71a750824dbb9ae1ac94bf Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
b3ab7fc9-19cb-4718-873c-791b27567ffe Environmental → Ground → Unknown EF 3.1 kg 2
63f8f81f-801d-4207-ac3b-37e971e064b3 Environmental → Water → Long-term EF 3.1 kg 0
360e7949-a42a-467f-a3ce-d74613508baa Environmental → Water → Ocean EF 3.1 kg 2
453c0ddc-9dc4-4be7-b40a-1fdaaf585e1b Environmental → Water → Surface water EF 3.1 kg 2
af95bcf0-3058-4cf5-9a9f-aa7c8a2bded1 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d756137aa9de2d0c",
  "prefLabel": [
    {
      "@value": "Barban",
      "@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": "2-butynyl-4-chloro-m-chlorocarbanilate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-[N-(3-Chlorophenyl)carbamoyloxy]-1-chloro-2-butyne",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-2-butyn-1-yl N-(3-chlorophenyl)carbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-chloro-2-butynyl 3-chlorocarbanilate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-chloro-2-butynyl 3-chlorophenylcarbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-chloro-2-butynyl m-chlorocarbanilate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-chloro-2-butynyl m-chlorophenylcarbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-chloro-2-butynyl meta-chlorocarbanilate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-chlorobut-2-ynyl 3-chlorophenylcarbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-chlorobut-2-ynyl-m-chlorocarbanilate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_33421"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Barbanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Barbane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, N-(3-chlorophenyl)-, 4-chloro-2-butyn-1-yl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbyne",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbyne (herbicide)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-27-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "CBN",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-27-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H9Cl2NO2"
      ],
      "attested_by": {
        "C11H9Cl2NO2": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:hadPrimarySource": [
            "CID:7551"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1cccc(Cl)c1)OCC#CCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(Nc1cccc(Cl)c1)OCC#CCCl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-chloro-2-butynyl 3-chlorocarbanilate"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1cccc(Cl)c1)OCC#CCCl"
          ]
        }
      ],
      "attested_by": {
        "O=C(Nc1cccc(Cl)c1)OCC#CCCl": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)"
      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=C(Nc1cccc(Cl)c1)OCC#CCCl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MCOQHIWZJUDQIC-UHFFFAOYSA-N"
      ],
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        258.104
      ],
      "attested_by": {
        "258.104": [
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        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        257.00103,
        257.001034
      ],
      "attested_by": {
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        "257.001034": [
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      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
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