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(trimethylenedinitrilo)tetrakisacetonitrile

fo-f5f51ea0f59d0434

Identity

Type
Neutral molecule
CAS
110057-45-9
EC
429-330-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for (trimethylenedinitrilo)tetrakisacetonitrile

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KSCJDIGKTDTGDE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H14N6/c12-2-8-16(9-3-13)6-1-7-17(10-4-14)11-5-15/h1,6-11H2
IUPAC name chemrof:IUPAC_name (trimethylenedinitrilo)tetrakisacetonitrile
Molecular formula chemrof:molecular_formula C11H14N6
Molecular mass chemrof:molecular_mass 230.275
Monoisotopic mass chemrof:monoisotopic_mass 230.127994
SMILES string chemrof:smiles_string N#CCN(CC#N)CCCN(CC#N)CC#N

Known URLs

7

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=110057-45-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.112.419 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70888837 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=231416 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.782.125J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/314171 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82868582 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7715edc7-d822-49de-a4db-4b452e538fda Environmental → Air → Aircraft cruise height EF 3.1 kg 4
80fa3f60-376d-474d-9d70-bb31dd03a2f5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f9a7e2b5-f7a4-452a-9960-69f61f755ab5 Environmental → Air → Indoor EF 3.1 kg 4
a75aaaf8-7965-488a-8967-6482d6b73cef Environmental → Air → Long-term EF 3.1 kg 0
517c22d1-3952-40b1-b30c-6b015a211ca1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e4f0729d-fe87-4036-9eb1-28484fd6aaab Environmental → Air → Unknown EF 3.1 kg 4
edb25dca-1044-4c12-89d5-adeaa8c333f6 Environmental → Ground → Agricultural EF 3.1 kg 4
b0ec0d21-1138-4f08-b8e5-763b907304d9 Environmental → Ground → Non-agricultural EF 3.1 kg 4
9a3344e7-d9d5-4d3d-a3fb-a2f260b70693 Environmental → Ground → Unknown EF 3.1 kg 4
811aa7ba-51bb-4105-8efb-67b903607ffe Environmental → Water → Long-term EF 3.1 kg 0
3258344a-ea5e-4cc7-96d0-3c48577034f6 Environmental → Water → Ocean EF 3.1 kg 4
b00a27df-80c5-4764-8c32-856988dd62f8 Environmental → Water → Surface water EF 3.1 kg 4
edb75c51-c7d5-4a0e-90b2-5ba2f76bbc98 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-f5f51ea0f59d0434",
  "prefLabel": [
    {
      "@value": "(trimethylenedinitrilo)tetrakisacetonitrile",
      "@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": "2,2′,2′′,2′′′-(1,3-Propanediyldinitrilo)tetrakis[acetonitrile]",
      "@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=110057-45-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetonitrile, (trimethylenedinitrilo)tetra-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110057-45-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetonitrile, 2,2′,2′′,2′′′-(1,3-propanediyldinitrilo)tetrakis-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H14N6"
      ],
      "attested_by": {
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    },
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      "provenance": [
        {
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        },
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      ],
      "provenance": [
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        },
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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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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ]
      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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        },
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      ],
      "attested_by": {
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "230.127994": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.782.125J",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
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      }
    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[110057-45-9]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3258344a-ea5e-4cc7-96d0-3c48577034f6",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "110057-45-9"
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=110057-45-9"
      ],
      "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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