Consensus flow list

Identity

Type
Molecular complex
CAS
65140-91-2
EC
265-512-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Calcium Diethyl Bis[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate]

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OOCILPYOPQKPJY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H29O4P.Ca/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h9-10,18H,8,11H2,1-7H3,(H,19,20);
Molecular formula chemrof:molecular_formula C17H29CaO4P
Molecular mass chemrof:molecular_mass 368.467
Monoisotopic mass chemrof:monoisotopic_mass 368.142937
SMILES string chemrof:smiles_string CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]

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=65140-91-2 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/87080531 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
38bc0df6-5846-4b3b-a7fd-fe565badea5b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
76e9f683-407c-42dd-bd8b-582531a4151e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
891a67b5-ee45-4e26-ae20-c4cd01cba22b Environmental → Air → Indoor EF 3.1 kg 4
17b265c4-8629-405e-ad74-480889b8d13d Environmental → Air → Long-term EF 3.1 kg 0
de78cf3a-d888-4fcf-b423-2adb2b16d1b0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
b454bc21-53be-420b-824f-8ce06970c68c Environmental → Air → Unknown EF 3.1 kg 4
b5bf0e42-7e50-477e-aea2-c510df21ad90 Environmental → Ground → Agricultural EF 3.1 kg 4
f5e61186-6255-4b6a-838e-89325aecdf14 Environmental → Ground → Non-agricultural EF 3.1 kg 4
884e4d66-35b9-4f12-b4e9-b10434f80432 Environmental → Ground → Unknown EF 3.1 kg 4
fdcf22c0-0d2d-407e-90a9-393f9b799f8d Environmental → Water → Long-term EF 3.1 kg 0
81b8f345-5bb2-4846-a47b-a57a2ea7983b Environmental → Water → Ocean EF 3.1 kg 4
b802639c-ee3b-4d41-a692-720f9d2a368a Environmental → Water → Surface water EF 3.1 kg 4
f3fa2619-f3eb-4481-9562-61d1e15e2a9e Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d1de65d014e93ffc",
  "prefLabel": [
    {
      "@value": "Calcium Diethyl Bis[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate]",
      "@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": "3,5-Di-tert-butyl-4-hydroxybenzylphosphonic acid, monoethyl ester, calcium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium (3,5-di-tert-butyl-4-hydroxybenzyl monoethyl phosphonate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium bis(ethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium bis(monoethyl (3,5-di-tert-butyl-4-hydroxylbenzyl)phosphonate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium bis[3,5-di(tert-butyl)-4-hydroxybenzyl(ethoxy)phosphinate]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium bis[ethyl (3,5-di-tert-butyl-4-hydroxyphenyl)methanephosphonate]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium bis[monoethyl (3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium diethyl bis[[[3,5-(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "IR 1425WL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Irganox 1425WL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Irganox I 1425",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphonic acid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester, calcium salt (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:65140-91-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C17H29CaO4P"
      ],
      "attested_by": {
        "C17H29CaO4P": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:87080531"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OOCILPYOPQKPJY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OOCILPYOPQKPJY-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:87080531"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
      ],
      "attested_by": {
        "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:87080531"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C17H29O4P.Ca/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h9-10,18H,8,11H2,1-7H3,(H,19,20);"
      ],
      "attested_by": {
        "InChI=1S/C17H29O4P.Ca/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h9-10,18H,8,11H2,1-7H3,(H,19,20);": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:87080531"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        368.467
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        }
      ],
      "attested_by": {
        "368.467": [
          "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": [
        368.142937
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O.[Ca]"
          ]
        }
      ],
      "attested_by": {
        "368.142937": [
          "rdkit_post_consensus",
          "rdkit_pre_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=65140-91-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:87080531;CAS:65140-91-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65140-91-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/87080531",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:87080531;CAS:65140-91-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[65140-91-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "17b265c4-8629-405e-ad74-480889b8d13d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "65140-91-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=65140-91-2"
        }
      ],
      "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": [
        "265-512-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=265-512-0"
      ],
      "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/MolecularComplex"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.