Consensus flow list

Identity

Type
Neutral molecule
CAS
72361-35-4
EC
276-594-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Tris(11-methyldodecyl) Benzene-1,2,4-tricarboxylate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IGQFKXMQIMEIJV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3
IUPAC name chemrof:IUPAC_name Tris(11-methyldodecyl) Benzene-1,2,4-tricarboxylate
Molecular formula chemrof:molecular_formula C48H84O6
Molecular mass chemrof:molecular_mass 757.194
Monoisotopic mass chemrof:monoisotopic_mass 756.62679
SMILES string chemrof:smiles_string CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1

Known URLs

5

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=72361-35-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.069.610 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J447.147D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/175037 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82000675 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3ebaeef7-5037-455b-9bb6-3871a32aa3f3 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
ce22aa5f-f3b1-476d-a5c5-33d50de71452 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
fed82b40-3ccb-4ff7-ac4d-b7c23422c785 Environmental → Air → Indoor EF 3.1 kg 4
ad5242b1-a32d-4088-9a97-04c73087b6ab Environmental → Air → Long-term EF 3.1 kg 0
e4d59c5b-90cb-4f9e-83fa-158f7be4cd12 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
37eb9fe6-46e2-4f62-870a-7b31b817faa5 Environmental → Air → Unknown EF 3.1 kg 4
fbfa6495-406e-4f33-8277-6f9f6cd1ac99 Environmental → Ground → Agricultural EF 3.1 kg 4
3d9d3f5e-ee3b-4dc4-8a3d-98d689625f52 Environmental → Ground → Non-agricultural EF 3.1 kg 4
8b90c89b-583a-40f9-ae7d-384a617b34f1 Environmental → Ground → Unknown EF 3.1 kg 4
6810e927-2e08-4d95-8c98-a57d26704b5d Environmental → Water → Long-term EF 3.1 kg 0
a7c7c11f-156a-42b8-b91a-77a30aca154a Environmental → Water → Ocean EF 3.1 kg 4
86b42920-0743-4a3c-a587-f2027b7842bf Environmental → Water → Surface water EF 3.1 kg 4
2c0fe15b-0d83-4ed8-b674-768f4c90972f 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-9ffb002244263393",
  "prefLabel": [
    {
      "@value": "Tris(11-methyldodecyl) Benzene-1,2,4-tricarboxylate",
      "@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": "1,2,4-Benzenetricarboxylic acid, 1,2,4-triisotridecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72361-35-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72361-35-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2,4-Benzenetricarboxylic acid, triisotridecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72361-35-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72361-35-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C48H84O6"
      ],
      "attested_by": {
        "C48H84O6": [
          "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": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "IGQFKXMQIMEIJV-UHFFFAOYSA-N"
      ],
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      },
      "rdfs:label": "InChIKey",
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1"
      ],
      "provenance": [
        {
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            "Tris(11-methyldodecyl) Benzene-1,2,4-tricarboxylate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3"
      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Tris(11-methyldodecyl) Benzene-1,2,4-tricarboxylate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Tris(11-methyldodecyl) Benzene-1,2,4-tricarboxylate"
        ]
      },
      "attested_by": {
        "Tris(11-methyldodecyl) Benzene-1,2,4-tricarboxylate": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        757.194
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "757.194": [
          "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": [
        756.62679
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCC(C)C)c(C(=O)OCCCCCCCCCCC(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "756.62679": [
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        ]
      },
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  },
  "references": [
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[72361-35-4]"
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    },
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        "prov:wasDerivedFrom": "cas_numbers"
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        "prov:wasDerivedFrom": "pubchem.by_cas[72361-35-4]"
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    },
    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2c0fe15b-0d83-4ed8-b674-768f4c90972f",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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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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