Consensus flow list

Propanoic Acid, 2-hydroxy-, Compound With 3-[2-(dimethylamino)ethyl]1-(2-ethylhexyl)(4-methyl-1,3-phenylene)bis[carbamate] ( 1:1)

fo-5c508d5d3dc6b7be

Identity

Type
MolecularComplex
CAS
68227-46-3
EC
269-358-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Propanoic Acid, 2-hydroxy-, Compound With 3-[2-(dimethylamino)ethyl]1-(2-ethylhexyl)(4-methyl-1,3-phenylene)bis[carbamate] ( 1:1)

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HYNJGJWCXRMUIG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H35N3O4.C3H6O3/c1-6-8-9-17(7-2)15-28-20(25)22-18-11-10-16(3)19(14-18)23-21(26)27-13-12-24(4)5;1-2(4)3(5)6/h10-11,14,17H,6-9,12-13,15H2,1-5H3,(H,22,25)(H,23,26);2,4H,1H3,(H,5,6)
IUPAC name chemrof:IUPAC_name Propanoic acid, 2-hydroxy-, compd. with 2-ethylhexyl N-[3-[[[2-(dimethylamino)ethoxy]carbonyl]amino]-4-methylphenyl]carbamate (1:1)
Molecular formula chemrof:molecular_formula C24H41N3O7
Molecular mass chemrof:molecular_mass 483.606
Monoisotopic mass chemrof:monoisotopic_mass 483.294451
SMILES string chemrof:smiles_string CC(O)C(=O)O.CCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1

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=68227-46-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.063.033 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3028421 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4CK3ML80P7 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6437503 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27259405 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b1247dbd-d1f1-4ddc-9a4e-e48445df7a25 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
761d75b8-5ff4-4beb-8768-af32c4c26396 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
dfdccabc-fe86-4ec6-905a-cdd7917fb118 Environmental → Air → Indoor EF 3.1 kg 4
ae92053d-ab83-40c5-bfc7-adfb92e4cfe5 Environmental → Air → Long-term EF 3.1 kg 0
957af7ca-35db-41a1-bf7e-91c02a937b76 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
53033e47-fb91-4c44-86fa-b0df20851ac7 Environmental → Air → Unknown EF 3.1 kg 4
d53eaf72-6668-4ca0-8b3e-e4358b9f566c Environmental → Ground → Agricultural EF 3.1 kg 4
c7ec710b-6f59-48b0-b895-511870f1e1dc Environmental → Ground → Non-agricultural EF 3.1 kg 4
f731b7a8-2e14-409b-93b2-96f78efb581a Environmental → Ground → Unknown EF 3.1 kg 4
002532e0-e867-47b8-a25f-626c5b574918 Environmental → Water → Long-term EF 3.1 kg 0
967d6e73-9eff-439a-971d-d4a2aa264459 Environmental → Water → Ocean EF 3.1 kg 4
bd1b4cbd-fd13-408d-873b-4d820010e8e4 Environmental → Water → Surface water EF 3.1 kg 4
e428366c-895f-43a8-9c16-b21648602c04 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "Propanoic Acid, 2-hydroxy-, Compound With 3-[2-(dimethylamino)ethyl]1-(2-ethylhexyl)(4-methyl-1,3-phenylene)bis[carbamate] ( 1:1)",
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  "altLabel": [
    {
      "@value": "Carbamic acid, [[3-[[2-(dimethylamino)ethoxy]carbonyl]amino]-4-methylphenyl]-, 2-ethylhexyl ester, mono(2-hydroxypropanoate)",
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}

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