Consensus flow list

Identity

Type
Chemical salt
CAS
71786-67-9
EC
276-017-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for N-benzyl-2-(3-hydroxyphenyl)-n-methyl-2-oxoethanaminium Chloride

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QGHUDAOMXLLADV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H17NO2.ClH/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14;/h2-10,18H,11-12H2,1H3;1H
IUPAC name chemrof:IUPAC_name N-benzyl-2-(3-hydroxyphenyl)-n-methyl-2-oxoethanaminium Chloride
Molecular formula chemrof:molecular_formula C16H18ClNO2
Molecular mass chemrof:molecular_mass 291.778
Monoisotopic mass chemrof:monoisotopic_mass 291.102606
SMILES string chemrof:smiles_string C[NH+](CC(=O)c1cccc(O)c1)Cc1ccccc1.[Cl-]

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=71786-67-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.069.086 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6072421 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VD5MJ2V8AX enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/172900 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91827864 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72441470 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
95003fd9-cfb8-44c0-9d95-95075bd8b49c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d96e1f86-5400-4d4f-b3eb-3f13915f22ab Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
47879630-1bcc-4f54-b6f1-6c4cbe5d7297 Environmental → Air → Indoor EF 3.1 kg 2
ad2cfbe4-3e19-468d-b1f6-edd4bb2ec1ef Environmental → Air → Long-term EF 3.1 kg 0
cf2f4296-c5f1-49ea-9e10-aa031d1a1285 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d5106ed9-93f0-448b-8218-06afde1a90bf Environmental → Air → Unknown EF 3.1 kg 2
d7446730-8a71-4117-81a9-9d8ffd7b8bef Environmental → Ground → Agricultural EF 3.1 kg 2
9ef83594-3fe9-4f17-aba3-d5902bc12017 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c782e7bd-eda4-4530-becc-04bdbab362b7 Environmental → Ground → Unknown EF 3.1 kg 2
de988665-bbc0-46d9-9e29-9a432add5775 Environmental → Water → Long-term EF 3.1 kg 0
b6aa7fde-89a3-4118-aeb1-b575fa65e0f0 Environmental → Water → Ocean EF 3.1 kg 2
5bbd7b67-2c7c-40fd-893a-476bb619d5df Environmental → Water → Surface water EF 3.1 kg 2
7adcc115-6f43-49dd-9a5f-2e0871ea495d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-57f56c225d5cb077",
  "prefLabel": [
    {
      "@value": "N-benzyl-2-(3-hydroxyphenyl)-n-methyl-2-oxoethanaminium Chloride",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Ethanone, 1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]-, hydrochloride",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Ethanone, 1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]-, hydrochloride (1:1)",
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  "properties": {
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        "C16H18ClNO2"
      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    "https://w3id.org/chemrof/molecular_mass": {
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      "provenance": [
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      ],
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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",
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      ],
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          "prov:hadPrimarySource": [
            "C[NH+](CC(=O)c1cccc(O)c1)Cc1ccccc1.[Cl-]"
          ]
        }
      ],
      "attested_by": {
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      },
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  },
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}

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