Consensus flow list

Identity

Type
Molecular complex
CAS
636-70-4
EC
211-263-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N,n-diethylethanaminium Bromide

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NRTLTGGGUQIRRT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H15N.BrH/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H
IUPAC name chemrof:IUPAC_name Ethanamine, N,N-diethyl-, hydrobromide
Molecular formula chemrof:molecular_formula C6H16BrN
Molecular mass chemrof:molecular_mass 182.105
Monoisotopic mass chemrof:monoisotopic_mass 181.046612
SMILES string chemrof:smiles_string Br.CCN(CC)CC

Known URLs

6

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=636-70-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.240 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20883519 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12493 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2734074 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q64732446 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7b827ab5-6ade-41a0-a41f-c174e429a4de Environmental → Air → Aircraft cruise height EF 3.1 kg 2
a29d55ba-a001-45b0-abd9-bac18df65ef4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6b6c7a31-4208-4fd7-9638-446218305cc7 Environmental → Air → Indoor EF 3.1 kg 2
39daae01-0997-4734-a5e0-c9c98a26ce05 Environmental → Air → Long-term EF 3.1 kg 0
78e3969d-4476-4fb7-afd3-41464d4e7c6b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b7856403-afec-4223-98d9-c6f845b2e3a5 Environmental → Air → Unknown EF 3.1 kg 2
ea2509f0-a764-4fca-b20b-dc1a7a9527a2 Environmental → Ground → Agricultural EF 3.1 kg 2
c53a4203-2a1d-4323-810e-981b13a36e2f Environmental → Ground → Non-agricultural EF 3.1 kg 2
0e40f5d1-4197-456b-a702-cbabe8a75783 Environmental → Ground → Unknown EF 3.1 kg 2
e31a96b5-44c1-47de-b7f8-9c5268834e8d Environmental → Water → Long-term EF 3.1 kg 0
e87adc37-2fdf-40df-b2bf-6f4680c19916 Environmental → Water → Ocean EF 3.1 kg 2
91a0a799-2038-4c40-bfdd-4ae1881b0936 Environmental → Water → Surface water EF 3.1 kg 2
729fd7c8-86eb-40b7-a60a-c0eca8bc08fe Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d43fec1d894c8fc0",
  "prefLabel": [
    {
      "@value": "N,n-diethylethanaminium Bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Ethanamine, N,N-diethyl-, hydrobromide",
      "@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=636-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanamine, N,N-diethyl-, hydrobromide (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:636-70-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=636-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Triethylamine, hydrobromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=636-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Triethylammonium bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=636-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H16BrN"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
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      "provenance": [
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    },
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        "NRTLTGGGUQIRRT-UHFFFAOYSA-N"
      ],
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      },
      "rdfs:label": "InChIKey",
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
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      ],
      "provenance": [
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        },
        {
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      "attested_by": {
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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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      ],
      "provenance": {
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        ]
      },
      "attested_by": {
        "Ethanamine, N,N-diethyl-, hydrobromide": [
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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": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN(CC)CC.Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "182.105": [
          "rdkit_post_consensus",
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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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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "181.046612": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0e40f5d1-4197-456b-a702-cbabe8a75783",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
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  "classifications": {
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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