Brightway Flows 1.0
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1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester

fo-24b648c8f188bf9f

Identity

Type
Neutral molecule
CAS
67989-23-5
EC
268-007-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
64 across every transformer

Structure

Structure diagram for 1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DBHLGETWEBINBX-UHFFFAOYSA-M, PVCRYMXYJQDBEY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-19-32-26(30)23-18-17-22(25(28)29)21-24(23)27(31)33-20-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)/p-1
IUPAC name chemrof:IUPAC_name 1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester, 1,2,4-benzenetricarboxylic Acid, Decyl Octyl Ester
Molecular formula chemrof:molecular_formula C27H41O6-, C27H46O8
SMILES string chemrof:smiles_string CCCCCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)OCCCCCCCC

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=67989-23-5 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/156594894 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
a3f4907e-b053-4a35-845e-01c83d218f14 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2c88e2b7-75db-4297-9163-1e3762e391d3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c776b6d4-8639-4253-be3f-f03ee09adb50 Environmental → Air → Indoor EF 3.1 kg 2
423a3fb7-39a2-4168-b79c-6e4b5747f1ba Environmental → Air → Long-term EF 3.1 kg 0
cca91262-b563-485a-8136-e76518b8e2ba Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f92b6693-7eb5-43c8-ade5-52d231b61479 Environmental → Air → Unknown EF 3.1 kg 2
235dd747-a9ff-40a4-8dd3-dc0ac9b39e4b Environmental → Ground → Agricultural EF 3.1 kg 2
4d1c75f9-c515-4307-a0da-886d28c92fff Environmental → Ground → Non-agricultural EF 3.1 kg 2
5d3bb738-8954-425e-a68d-9524d6c75dbf Environmental → Ground → Unknown EF 3.1 kg 2
1d029f3b-abc8-41bb-b177-5898ad900cd5 Environmental → Water → Long-term EF 3.1 kg 0
6395eae5-74b0-4853-a37e-186014ef2190 Environmental → Water → Ocean EF 3.1 kg 2
f50ccd29-a6b4-4e63-b5b2-4e7a695c2299 Environmental → Water → Surface water EF 3.1 kg 2
2c7ee335-3076-4570-939d-8c6f30236928 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (64 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-24b648c8f188bf9f",
  "prefLabel": [
    {
      "@value": "1,2,4-Benzenetricarboxylic Acid, Decyl Octyl 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": "Decyl octyl 1,2,4-benzenetricarboxylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=67989-23-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octyl decyl trimellitate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimex N 08",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimex N 080",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C27H41O6-",
        "C27H46O8"
      ],
      "attested_by": {
        "C27H46O8": [
          "enrich_references.pubchem_semantic"
        ],
        "C27H41O6-": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)OCCCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "DBHLGETWEBINBX-UHFFFAOYSA-M",
        "PVCRYMXYJQDBEY-UHFFFAOYSA-N"
      ],
      "attested_by": {
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        ],
        "DBHLGETWEBINBX-UHFFFAOYSA-M": [
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)OCCCCCCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)OCCCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2,4-benzenetricarboxylic Acid, Decyl Octyl Ester"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)OCCCCCCCC": [
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-19-32-26(30)23-18-17-22(25(28)29)21-24(23)27(31)33-20-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)OCCCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2,4-benzenetricarboxylic Acid, Decyl Octyl Ester"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-19-32-26(30)23-18-17-22(25(28)29)21-24(23)27(31)33-20-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)/p-1": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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        "1,2,4-benzenetricarboxylic Acid, Decyl Octyl Ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "1,2,4-benzenetricarboxylic Acid, Decyl Octyl Ester"
        ]
      },
      "attested_by": {
        "1,2,4-Benzenetricarboxylic Acid, Decyl Octyl Ester": [
          "opsin_iupac"
        ],
        "1,2,4-benzenetricarboxylic Acid, Decyl Octyl Ester": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=67989-23-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67989-23-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/156594894",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[67989-23-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d029f3b-abc8-41bb-b177-5898ad900cd5",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "67989-23-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=67989-23-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=67989-23-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "268-007-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=268-007-3"
      ],
      "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/NeutralMolecule"
  ]
}

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