Consensus flow list

Identity

Type
Chemical salt
CAS
13040-19-2
EC
235-911-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Zinc Bis(12-hydroxyoctadec-9-enoate)

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

18

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GAWWVVGZMLGEIW-GNNYBVKZSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Zn+2]
IUPAC name chemrof:IUPAC_name Zinc diricinoleate
Molecular formula chemrof:molecular_formula C36H66O6Zn
Molecular mass chemrof:molecular_mass 363.857, 660.308
Monoisotopic mass chemrof:monoisotopic_mass 362.179937, 658.415082
SMILES string chemrof:smiles_string CCCCCCC(O)CC=CCCCCCCCC(=O)[O-].CCCCCCC(O)CC=CCCCCCCCC(=O)[O-].[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=13040-19-2 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57483256 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
28cbbe43-2797-42a6-a2c0-2391deebb4b9 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3ced885a-39df-4387-baa7-14dc01876ff4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
830a8561-a86e-48b9-a7e7-addf075a1592 Environmental → Air → Indoor EF 3.1 kg 4
7f69cbe0-ea82-4660-9544-2bd7624ff481 Environmental → Air → Long-term EF 3.1 kg 0
394498e5-5e95-481c-93a3-ac0277df0334 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ea9cf328-d57e-4043-93ec-bbcb94e77d49 Environmental → Air → Unknown EF 3.1 kg 4
7edbd5d7-6633-46b2-bf22-604194fbe3ca Environmental → Ground → Agricultural EF 3.1 kg 4
7e207b0e-4fc0-446c-95e2-28c1e5033684 Environmental → Ground → Non-agricultural EF 3.1 kg 4
680dc43d-adf2-4b34-88c1-0cf1f24bd818 Environmental → Ground → Unknown EF 3.1 kg 4
a459adb1-04f3-442e-ba07-9a1218565441 Environmental → Water → Long-term EF 3.1 kg 0
81c8c7e7-a46a-4550-89a3-4359e5c74c0f Environmental → Water → Ocean EF 3.1 kg 4
09db9cbc-7456-4c97-9704-4c46817e2652 Environmental → Water → Surface water EF 3.1 kg 4
c9d72c2b-4b05-4cb3-a7f7-b5e1e6c59281 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-810c89bfd9504f20",
  "prefLabel": [
    {
      "@value": "Zinc Bis(12-hydroxyoctadec-9-enoate)",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "9-Octadecenoic acid, 12-hydroxy-, zinc salt (2:1), (9Z,12R)-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "9-Octadecenoic acid, 12-hydroxy-, zinc salt (2:1), [R-(Z)]-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kosmos 54",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lethal Field Spray",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lethal Field Spray and Activator",
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    },
    {
      "@value": "Lethal Human Scent Eliminator Field Spray & Activator",
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      }
    },
    {
      "@value": "Polyfix Osorb",
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    },
    {
      "@value": "PY 88TQ",
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        ],
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      }
    },
    {
      "@value": "Ricinoleic acid, zinc salt (2:1)",
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    },
    {
      "@value": "Tego Sorb 80",
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      }
    },
    {
      "@value": "Tego Sorb A 30",
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    },
    {
      "@value": "Tego Sorb B 80",
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    },
    {
      "@value": "Tego Sorb PY 88",
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      }
    },
    {
      "@value": "Tego Sorb PY 88TQ",
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      }
    },
    {
      "@value": "Tego Sorb S 30",
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        ],
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      }
    },
    {
      "@value": "Tegodeo PY 88G",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Zinc diricinoleate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Zinc ricinoleate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C36H66O6Zn"
      ],
      "attested_by": {
        "C36H66O6Zn": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GAWWVVGZMLGEIW-GNNYBVKZSA-L"
      ],
      "attested_by": {
        "GAWWVVGZMLGEIW-GNNYBVKZSA-L": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:hadPrimarySource": [
            "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCC(O)CC=CCCCCCCCC(=O)[O-].CCCCCCC(O)CC=CCCCCCCCC(=O)[O-].[Zn+2]"
      ],
      "provenance": [
        {
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"
          ]
        },
        {
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      "attested_by": {
        "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]": [
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1"
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      ],
      "attested_by": {
        "InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
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      },
      "attested_by": {
        "Zinc diricinoleate": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@value": [
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      ],
      "provenance": [
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            "CCCCCCC(CC=CCCCCCCCC(=O)O)O.[Zn]"
          ]
        },
        {
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            "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"
          ]
        }
      ],
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        "660.308": [
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "@value": [
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        658.415082
      ],
      "provenance": [
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          "prov:hadPrimarySource": [
            "CCCCCCC(CC=CCCCCCCCC(=O)O)O.[Zn]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"
          ]
        }
      ],
      "attested_by": {
        "362.179937": [
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        ],
        "658.415082": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"
      ],
      "provenance": [
        {
          "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": [
            "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)[O-].[Zn+2]"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
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      "provenance": {
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    "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": [
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      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13040-19-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=13040-19-2"
        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "235-911-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=235-911-4"
      ],
      "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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