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Zinc Dibenzoate

fo-c0a7a4b0aa19fa7b

Identity

Type
Chemical salt
CAS
553-72-0
EC
209-047-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Zinc Dibenzoate

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JDLYKQWJXAQNNS-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C7H6O2.Zn/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
IUPAC name chemrof:IUPAC_name Zinc Dibenzoate
Molecular formula chemrof:molecular_formula C14H10O4Zn
Molecular mass chemrof:molecular_mass 187.513, 307.62
Monoisotopic mass chemrof:monoisotopic_mass 185.965922, 305.987051
SMILES string chemrof:smiles_string O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]

Known URLs

2

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=553-72-0 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57450368 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
6949ba88-3af2-47ab-89ac-b4884d41b7a1 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fcdb2468-72f8-4813-b3bc-961b1c5e26d1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
01a6b9bb-2ee3-4290-835f-d4c64a0ece04 Environmental → Air → Indoor EF 3.1 kg 4
b7004328-6a82-4982-84b4-0540864ec641 Environmental → Air → Long-term EF 3.1 kg 0
5b62149a-0e89-4ad4-84e0-8da64179d717 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a29f50a9-6b4c-456d-a66c-7b68f99ef4b0 Environmental → Air → Unknown EF 3.1 kg 4
094ca807-3b75-4ae8-a832-9e173478f52b Environmental → Ground → Agricultural EF 3.1 kg 4
0ecea794-1c9d-4329-8e9e-12266127a6c5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
7cec6a01-402b-4d20-97bf-85545f55d6d6 Environmental → Ground → Unknown EF 3.1 kg 4
f0a88c94-6aa6-450d-99ee-08d4aced6ae3 Environmental → Water → Long-term EF 3.1 kg 0
e8c3bbfe-a348-43cf-8b99-7735b4c9497b Environmental → Water → Ocean EF 3.1 kg 4
5f2e4c54-75aa-40ac-918c-7ebad624fb43 Environmental → Water → Surface water EF 3.1 kg 4
c2d294b8-6a1c-408a-9cff-932e9d676bc5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-c0a7a4b0aa19fa7b",
  "prefLabel": [
    {
      "@value": "Zinc Dibenzoate",
      "@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, zinc salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:553-72-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=553-72-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, zinc salt (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:553-72-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=553-72-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Zinc benzoate",
      "@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=553-72-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H10O4Zn"
      ],
      "attested_by": {
        "C14H10O4Zn": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:57450368"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JDLYKQWJXAQNNS-UHFFFAOYSA-L"
      ],
      "attested_by": {
        "JDLYKQWJXAQNNS-UHFFFAOYSA-L": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Zinc Dibenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]"
          ]
        }
      ],
      "attested_by": {
        "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/2C7H6O2.Zn/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Zinc Dibenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/2C7H6O2.Zn/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Zinc Dibenzoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Zinc Dibenzoate"
        ]
      },
      "attested_by": {
        "Zinc Dibenzoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        187.513,
        307.62
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)C(=O)O.[Zn]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]"
          ]
        }
      ],
      "attested_by": {
        "187.513": [
          "rdkit_pre_consensus"
        ],
        "307.62": [
          "rdkit_post_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": [
        185.965922,
        305.987051
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)C(=O)O.[Zn]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2]"
          ]
        }
      ],
      "attested_by": {
        "185.965922": [
          "rdkit_pre_consensus"
        ],
        "305.987051": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=553-72-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:57450368;CAS:553-72-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[553-72-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/57450368",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:57450368;CAS:553-72-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[553-72-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01a6b9bb-2ee3-4290-835f-d4c64a0ece04",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "553-72-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=553-72-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=553-72-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "209-047-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=209-047-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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