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Benzoyl Isothiocyanate

fo-305d7eb1c6beb293

Identity

Type
Neutral molecule
CAS
532-55-8
EC
208-540-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Benzoyl Isothiocyanate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CPEKAXYCDKETEN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
IUPAC name chemrof:IUPAC_name Benzoyl Isothiocyanate
Molecular formula chemrof:molecular_formula C8H5NOS
Molecular mass chemrof:molecular_mass 163.201
Monoisotopic mass chemrof:monoisotopic_mass 163.009185
SMILES string chemrof:smiles_string O=C(N=C=S)c1ccccc1

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=532-55-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.765 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00201257 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=29259 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U8J7Q32B86 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.990F enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C20170 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/68284 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27290870 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
37506003-26f6-4e0f-a2f6-94781e1c9bb5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
53228d90-4f08-4ab9-8262-88a080f48be8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
469c1827-72db-46ea-97f1-160d2d288d2f Environmental → Air → Indoor EF 3.1 kg 2
8ba48e35-707d-4134-92e0-91d1b7e77d0e Environmental → Air → Long-term EF 3.1 kg 0
b15dec00-79f1-4f0a-8519-70c7ad4858c0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
00dee7ed-2932-4899-acf6-78d81315c2da Environmental → Air → Unknown EF 3.1 kg 2
1b1379c2-742d-4a40-9fef-bad3512601b8 Environmental → Ground → Agricultural EF 3.1 kg 2
d6b36131-c9db-4ed3-a1be-8a264415e7b8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
45d12bda-5d29-46d0-9e0f-c555621148ca Environmental → Ground → Unknown EF 3.1 kg 2
bcd5e666-63e8-4124-a89f-9f9dad692f23 Environmental → Water → Long-term EF 3.1 kg 0
4accd031-96dd-41ab-904f-f8dc1ece4547 Environmental → Water → Ocean EF 3.1 kg 2
97adf2d1-3406-4fa0-b0fc-864b134bf689 Environmental → Water → Surface water EF 3.1 kg 2
c53a77bd-6fa4-44e9-b1d6-cddc5c1e0131 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-305d7eb1c6beb293",
  "prefLabel": [
    {
      "@value": "Benzoyl Isothiocyanate",
      "@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": "Benzoic acid, anhydride with isothiocyanic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:532-55-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=532-55-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoylthiocarbimide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:532-55-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=532-55-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isothiocyanic acid, anhydride with benzoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:532-55-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=532-55-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-Benzoyl isothiocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:532-55-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=532-55-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H5NOS"
      ],
      "attested_by": {
        "C8H5NOS": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "CPEKAXYCDKETEN-UHFFFAOYSA-N"
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      "attested_by": {
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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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          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(N=C=S)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "O=C(N=C=S)c1ccccc1": [
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "Benzoyl Isothiocyanate"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(N=C=S)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Benzoyl Isothiocyanate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "Benzoyl Isothiocyanate": [
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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": [
            "C1=CC=C(C=C1)C(=O)N=C=S"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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          "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:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(N=C=S)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "163.009185": [
          "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=J6.990F",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[532-55-8]"
      }
    },
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      }
    },
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      "provenance": {
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    },
    {
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    },
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        "prov:wasDerivedFrom": "pubchem.by_cas[532-55-8]"
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    },
    {
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    },
    {
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  ],
  "created_from": {
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    "seed_uuid": "00dee7ed-2932-4899-acf6-78d81315c2da",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_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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