Consensus flow list

Identity

Type
Chemical salt
CAS
3734-33-6
EC
223-095-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Denatonium Benzoate

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VWTINHYPRWEBQY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
IUPAC name chemrof:IUPAC_name N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl(phenylmethyl)ammonium benzoate
Molecular formula chemrof:molecular_formula C21H28N2O.C7H6O2, C28H34N2O3
Molecular mass chemrof:molecular_mass 446.591
Monoisotopic mass chemrof:monoisotopic_mass 446.25694, 446.256943
SMILES string chemrof:smiles_string CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1

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=3734-33-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:232400 enrich_references.chebi_id_link
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/60205797 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/37128604 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q414815 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/https://en.wikipedia.org/wiki/Denatonium enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
c799980e-8847-4d43-be11-0290c23c647c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5e2ee294-2cb7-48c2-b944-65ef0b7d37e8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3df848bf-2b23-48c5-ae48-fcf856e941a2 Environmental → Air → Indoor EF 3.1 kg 2
1b775809-29a7-40ce-a420-663613ca38d6 Environmental → Air → Long-term EF 3.1 kg 0
d062400c-d3ee-4206-a7e3-453ea33c8730 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
455bab38-f4cb-47e2-b11c-de51e4329016 Environmental → Air → Unknown EF 3.1 kg 2
b5d7c2f5-e197-4959-bb52-5f81a7e15a92 Environmental → Ground → Agricultural EF 3.1 kg 2
e459fe13-c820-4248-8627-347a181d1709 Environmental → Ground → Non-agricultural EF 3.1 kg 2
99ec1079-a643-4407-a920-1bff585d41ad Environmental → Ground → Unknown EF 3.1 kg 2
6099e59e-6f0c-4f4c-a179-d6940903a391 Environmental → Water → Long-term EF 3.1 kg 0
5edb7d9d-871a-420f-bd6f-4e58c0f040d1 Environmental → Water → Ocean EF 3.1 kg 2
5393c011-6419-4bcc-87d1-853fcf6abacd Environmental → Water → Surface water EF 3.1 kg 2
b4ef5663-89b8-45a9-ade3-ee3dd0862c14 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-3ea050a6a02c5da8",
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      "@value": "Denatonium Benzoate",
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  "altLabel": [
    {
      "@value": "Ammonium, benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-, benzoate",
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}

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