Consensus flow list

Identity

Type
Neutral molecule
CAS
111974-73-3
EC
601-145-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Carbamic Acid, [2-(phenylthio)phenyl]-, Phenyl Ester

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FWULFEHVLSQUBD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H15NO2S/c21-19(22-15-9-3-1-4-10-15)20-17-13-7-8-14-18(17)23-16-11-5-2-6-12-16/h1-14H,(H,20,21)
IUPAC name chemrof:IUPAC_name Carbamic Acid, [2-(phenylthio)phenyl]-, Phenyl Ester
Molecular formula chemrof:molecular_formula C19H15NO2S
Molecular mass chemrof:molecular_mass 321.401
Monoisotopic mass chemrof:monoisotopic_mass 321.08235
SMILES string chemrof:smiles_string O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1

Known URLs

7

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=111974-73-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.115.020 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.133.712 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701283834 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/L392A3ASU8 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11209446 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126673452 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d20bb729-ff26-43ca-88a6-8c2b9a67c0b6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5e08c069-1f3b-41ce-af77-d56edeb1ddba Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b6818151-3239-4632-a498-74913edb8def Environmental → Air → Indoor EF 3.1 kg 2
f9cb9fd2-f553-43d3-9052-ad827da6c6b9 Environmental → Air → Long-term EF 3.1 kg 0
103b85fa-fe1b-42ad-958c-54d3290a057b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fb86c775-ea71-45a1-a260-244a59c2d864 Environmental → Air → Unknown EF 3.1 kg 2
f2843095-a0a8-4216-82c0-82292ab6396d Environmental → Ground → Agricultural EF 3.1 kg 2
e788408e-e78e-44da-82ac-ed317e56227a Environmental → Ground → Non-agricultural EF 3.1 kg 2
c9486ac1-09fb-4814-9451-59be5eb593e0 Environmental → Ground → Unknown EF 3.1 kg 2
496b913d-a0b5-4fd8-9dab-04633016d3bb Environmental → Water → Long-term EF 3.1 kg 0
29663fa1-2014-455b-ac4f-cc8c844e1102 Environmental → Water → Ocean EF 3.1 kg 2
e64e9a22-2d3c-4d6d-a23a-855bc0b1933c Environmental → Water → Surface water EF 3.1 kg 2
89e1bd03-d54c-4b5f-8eb9-d9c6a3324190 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-d7e43575b972b632",
  "prefLabel": [
    {
      "@value": "Carbamic Acid, [2-(phenylthio)phenyl]-, Phenyl Ester",
      "@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": "Carbamic acid, N-[2-(phenylthio)phenyl]-, phenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111974-73-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111974-73-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenyl [2-(phenylthio)phenyl]carbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111974-73-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111974-73-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C19H15NO2S"
      ],
      "attested_by": {
        "C19H15NO2S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "FWULFEHVLSQUBD-UHFFFAOYSA-N"
      ],
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      "rdfs:label": "InChIKey",
      "provenance": [
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          ]
        }
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1"
          ]
        }
      ],
      "attested_by": {
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          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1"
          ]
        }
      ],
      "attested_by": {
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          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Carbamic Acid, [2-(phenylthio)phenyl]-, Phenyl Ester"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
          "Carbamic Acid, [2-(phenylthio)phenyl]-, Phenyl Ester"
        ]
      },
      "attested_by": {
        "Carbamic Acid, [2-(phenylthio)phenyl]-, Phenyl Ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        321.401
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "321.401": [
          "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": [
        321.08235
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)OC(=O)NC2=CC=CC=C2SC3=CC=CC=C3"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "321.08235": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.115.020",
      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "103b85fa-fe1b-42ad-958c-54d3290a057b",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
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  },
  "classifications": {
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        "111974-73-3"
      ],
      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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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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