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Tetramethyl 2,2'-{1,4-phenylenebis[imino(1,3-dioxobutane-2,1-diyl)diazene-2,1-diyl]}diterephthalate

fo-c56ec908123da7cd

Identity

Type
Neutral molecule
CAS
68516-73-4
EC
271-176-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Tetramethyl 2,2'-{1,4-phenylenebis[imino(1,3-dioxobutane-2,1-diyl)diazene-2,1-diyl]}diterephthalate

Alternative labels

40

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BZKXDIAAIOXKAH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C34H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-9-11-22(12-10-21)36-30(44)28(18(2)42)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28H,1-6H3,(H,35,43)(H,36,44)
IUPAC name chemrof:IUPAC_name 1,4-Benzenedicarboxylic acid, 2,2′-[1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediyl)-2,1-diazenediyl]]bis-, 1,1′,4,4′-tetramethyl ester
Molecular formula chemrof:molecular_formula C34H32N6O12
Molecular mass chemrof:molecular_mass 716.66
Monoisotopic mass chemrof:monoisotopic_mass 716.20782
SMILES string chemrof:smiles_string COC(=O)c1ccc(C(=O)OC)c(N=NC(C(C)=O)C(=O)Nc2ccc(NC(=O)C(N=Nc3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)cc2)c1

Known URLs

9

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=68516-73-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.064.686 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.124.183 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10276077 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20867657 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KAP5SY1MAB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J62.474H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/109448 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126609950 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b269af51-1723-4262-8e5f-756ae83cfbda Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fb11bc01-9775-44b4-816d-35ffc976dbe3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
39e74bae-07db-42a1-a157-6bb1544343fe Environmental → Air → Indoor EF 3.1 kg 4
4be24300-8eb5-43d6-855c-61b977eb4ea8 Environmental → Air → Long-term EF 3.1 kg 0
8ae26b21-51ff-42ba-9814-7bd76c4fef24 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
813a4265-94ed-4638-85a9-92e4ffc0ddf0 Environmental → Air → Unknown EF 3.1 kg 4
f239da3d-82b8-4b0f-b4be-5bcdaef107e9 Environmental → Ground → Agricultural EF 3.1 kg 4
342cfeec-6029-412e-825a-8044aea2b86c Environmental → Ground → Non-agricultural EF 3.1 kg 4
f7b73375-53d6-4e9c-a3ee-ed98ccd15177 Environmental → Ground → Unknown EF 3.1 kg 4
7a9fd4d6-94df-4b29-9c1b-9ad3246687a4 Environmental → Water → Long-term EF 3.1 kg 0
fcb6d364-5f26-4a6c-90da-80f3135ea4f7 Environmental → Water → Ocean EF 3.1 kg 4
834e5f71-40e2-4aaf-ab1d-1e24ebdd8b01 Environmental → Water → Surface water EF 3.1 kg 4
20eaeacb-7aa9-497a-ad80-7e766e916340 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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}

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