Consensus flow list

Identity

Type
Chemical salt
CAS
1119-97-7
EC
214-291-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Tetradonium Bromide

Alternative labels

24

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CXRFDZFCGOPDTD-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
IUPAC name chemrof:IUPAC_name (1-Tetradecyl)trimethylammonium bromide
Molecular formula chemrof:molecular_formula C17H38BrN
Molecular mass chemrof:molecular_mass 336.402
Monoisotopic mass chemrof:monoisotopic_mass 335.218762
SMILES string chemrof:smiles_string CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]

Known URLs

10

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=1119-97-7 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3565 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.993 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0044367 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8483H94W1E enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C11279 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D02164 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C72649 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14250 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27106133 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3668028c-52b0-4963-b2a2-953523851947 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3004c07a-4f9f-4296-b774-732b465b572f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ddba5d71-24ea-41a1-ac0b-aa141b0176ff Environmental → Air → Indoor EF 3.1 kg 4
fd04f8b9-d84a-4e5e-9015-c7e36ae0fe0b Environmental → Air → Long-term EF 3.1 kg 0
98259d5e-2679-4342-a3e5-e1de72670926 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
b070500d-8927-453f-a031-353c7a475ced Environmental → Air → Unknown EF 3.1 kg 4
ff9dda6b-9c7f-43e9-8c48-1e70868e2a40 Environmental → Ground → Agricultural EF 3.1 kg 4
4e3112d8-4cb6-4dee-a67d-8f553d44c1b3 Environmental → Ground → Non-agricultural EF 3.1 kg 4
b2dd5ec9-4be6-4a1b-95d5-b05677e8d671 Environmental → Ground → Unknown EF 3.1 kg 4
5ddf1335-e06e-456e-931f-6f5493ab3494 Environmental → Water → Long-term EF 3.1 kg 0
5cdf8fbe-e4c0-4141-bc73-2bf660866baf Environmental → Water → Ocean EF 3.1 kg 4
272f748e-8c1b-427f-bc35-0713918ac768 Environmental → Water → Surface water EF 3.1 kg 4
c0f5c7da-8562-45d7-8b8e-151be8fdeb4c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-e02d0b4438585052",
  "prefLabel": [
    {
      "@value": "Tetradonium Bromide",
      "@language": "en",
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  "altLabel": [
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    },
    {
      "@value": "1-Tetradecanaminium, N,N,N-trimethyl-, bromide",
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    },
    {
      "@value": "1-Tetradecanaminium, N,N,N-trimethyl-, bromide (1:1)",
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      }
    },
    {
      "@value": "Ammonium, trimethyltetradecyl-, bromide",
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    {
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    },
    {
      "@value": "Cetrimide BP",
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    },
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      "@value": "Microcide II",
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    },
    {
      "@value": "MiTMAB",
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      }
    },
    {
      "@value": "Morpan T",
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      }
    },
    {
      "@value": "MTAB",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Myristyltrimethylammonium bromide",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Myrtrimonium bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Mytab",
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        ],
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      }
    },
    {
      "@value": "N,N,N-Trimethyl-1-tetradecanaminium bromide",
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        ],
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      }
    },
    {
      "@value": "N-Tetradecyl-N,N,N-trimethylammonium bromide",
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        ],
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      }
    },
    {
      "@value": "n-Tetradecyltrimethylammonium bromide",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentonium 4Br40",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quaternium 13",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Querton 14Br40",
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      "provenance": {
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      }
    },
    {
      "@value": "Tetradecyltrimethylammonium bromide",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylmyristylammonium bromide",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethyltetradecylammonium bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "TTAB",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "TTAB (surfactant)",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C17H38BrN"
      ],
      "attested_by": {
        "C17H38BrN": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "CXRFDZFCGOPDTD-UHFFFAOYSA-M"
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      "rdfs:label": "InChIKey",
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            "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]"
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      "rdfs:label": "Molecular mass",
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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": {
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      "attested_by": {
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  },
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