Consensus flow list

Identity

Type
Neutral molecule
CAS
205-43-6
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Benzo(b)naphtho(1,2-d)thiophene

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XZUMOEVHCZXMTR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-10H
IUPAC name chemrof:IUPAC_name Benzo(b)naphtho(1,2-d)thiophene
Molecular formula chemrof:molecular_formula C16H10S
Molecular mass chemrof:molecular_mass 234.323
Monoisotopic mass chemrof:monoisotopic_mass 234.050321
SMILES string chemrof:smiles_string c1ccc2c(c1)ccc1sc3ccccc3c12

Known URLs

5

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=205-43-6 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4075370 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J104.296C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9151 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81977042 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
068a8734-a2c1-4421-bba0-3a3244cefed1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2dbc6e94-accf-45ab-9ec8-27ef4aa97c94 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9a82a7a5-7429-43e8-a757-423917b3e9aa Environmental → Air → Indoor EF 3.1 kg 2
08557a84-a4ef-4157-8a09-fb4b9c0081ae Environmental → Air → Long-term EF 3.1 kg 0
610e338f-fcba-43ec-969a-50d2f76326d8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2e906474-4d12-4e23-8e57-3f1ed2fcaaee Environmental → Air → Unknown EF 3.1 kg 2
6a0e4e71-2021-44ed-a0f7-d29ad580057c Environmental → Ground → Agricultural EF 3.1 kg 2
75b7e3ee-8789-43e5-a6f0-896d9557341c Environmental → Ground → Non-agricultural EF 3.1 kg 2
e3625227-be5b-454c-991d-d59b5b61e683 Environmental → Ground → Unknown EF 3.1 kg 2
a9e9ae25-9cfd-4fd6-932c-eb0cc8f65977 Environmental → Water → Long-term EF 3.1 kg 0
d77277fd-3868-4383-8a36-bbcfef96879d Environmental → Water → Ocean EF 3.1 kg 2
62c24ee3-a413-46d8-86c1-cb4adf3d94b6 Environmental → Water → Surface water EF 3.1 kg 2
d2052bbb-03e6-4e73-93c2-d107d19bbc7e 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-3a486c87da78af2a",
  "prefLabel": [
    {
      "@value": "Benzo(b)naphtho(1,2-d)thiophene",
      "@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": "3,4-Benzo-9-thiafluorene",
      "@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=205-43-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,4-Benzodibenzothiophene",
      "@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=205-43-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Thia-7H-benzo[c]fluorene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=205-43-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzo[b]naphtho[1,2-d]thiophene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Naphtho[2,1-b]thianaphthene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    }
  ],
  "properties": {
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      ],
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        ]
      },
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      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "XZUMOEVHCZXMTR-UHFFFAOYSA-N"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "c1ccc2c(c1)ccc1sc3ccccc3c12"
      ],
      "provenance": [
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          ]
        },
        {
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          ]
        }
      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-10H"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
        "InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-10H": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Benzo(b)naphtho(1,2-d)thiophene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
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        "prov:hadPrimarySource": [
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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": [
        234.323
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4S3"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc2c(c1)ccc1sc3ccccc3c12"
          ]
        }
      ],
      "attested_by": {
        "234.323": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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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      ],
      "attested_by": {
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      },
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  },
  "references": [
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        "prov:wasDerivedFrom": "pubchem.by_cas[205-43-6]"
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[205-43-6]"
      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "068a8734-a2c1-4421-bba0-3a3244cefed1",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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        "205-43-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=205-43-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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