Consensus flow list

Potassium [(3-ethoxy-1-methyl-3-oxoprop-1-en-1-yl)amino](phenyl)acetate

fo-129e139ac4128809

Identity

Type
Molecular complex
CAS
961-69-3
EC
213-510-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Potassium [(3-ethoxy-1-methyl-3-oxoprop-1-en-1-yl)amino](phenyl)acetate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HWZMIXRSXILFMS-BTQNPOSSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);, InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/t13-;/m1./s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCOC(=O)C=C(C)N[C@H](C1=CC=CC=C1)C(=O)O.[K]
Molecular formula chemrof:molecular_formula C14H17KNO4
Molecular mass chemrof:molecular_mass 302.391
Monoisotopic mass chemrof:monoisotopic_mass 302.079465
SMILES string chemrof:smiles_string CCOC(=O)C=C(C)NC(C(=O)O)c1ccccc1.[K]

Known URLs

2

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=961-69-3 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131864071 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
d4569013-a78c-43a3-86de-69a6ba313732 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3d1c307c-68f1-4999-99b1-9bf7a226b721 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0dec59b4-5939-4be1-a49b-eb1af0d24301 Environmental → Air → Indoor EF 3.1 kg 2
9cef85f9-1aec-4cfd-b388-6bef30a47faf Environmental → Air → Long-term EF 3.1 kg 0
3af30a8f-2d6c-43a0-bdb3-c24659867507 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7544d8b9-9586-44f8-9e67-f8e72c822164 Environmental → Air → Unknown EF 3.1 kg 2
61e1edee-10a4-4d07-89d9-719af921166e Environmental → Ground → Agricultural EF 3.1 kg 2
e07c58c3-8b1e-4938-88c6-e5d4576e116a Environmental → Ground → Non-agricultural EF 3.1 kg 2
6b602eab-7120-462f-aed2-a87944bd8550 Environmental → Ground → Unknown EF 3.1 kg 2
6f17c1e9-396d-432f-b1f8-9a66fe435898 Environmental → Water → Long-term EF 3.1 kg 0
9eef38b7-8ed7-4b6d-8635-08a2abc79a8a Environmental → Water → Ocean EF 3.1 kg 2
f90e69a3-2dfe-45b5-8674-a9456ff9ebb5 Environmental → Water → Surface water EF 3.1 kg 2
afc60511-5a2d-45e0-ae22-ceeefb57e956 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 
{
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  ],
  "altLabel": [
    {
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      "@value": "Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (R)-",
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}

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