Consensus flow list

Bis(2-ethylhexyl) 4,4’-{6-[4-tert-butylcarbamoyl)anilino]-1,3,5-triazine-2,4-diyldiimino}dibenzoate

fo-aa27539e88cb89b8

Identity

Type
Neutral molecule
CAS
154702-15-5
EC
421-450-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Bis(2-ethylhexyl) 4,4’-{6-[4-tert-butylcarbamoyl)anilino]-1,3,5-triazine-2,4-diyldiimino}dibenzoate

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OSCJHTSDLYVCQC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)
IUPAC name chemrof:IUPAC_name Benzoic acid, 4,4′-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-, bis(2-ethylhexyl) ester
Molecular formula chemrof:molecular_formula C44H59N7O5
Molecular mass chemrof:molecular_mass 766.0
Monoisotopic mass chemrof:monoisotopic_mass 765.457768
SMILES string chemrof:smiles_string CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1

Known URLs

14

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=154702-15-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.002 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.123.493 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40870027 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB15468 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2103813 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2UTZ0QC864 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.484.843B enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D09714 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=155511 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80798 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9810816 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q6079473 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Iscotrizinol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0863d089-7061-4dd9-9f98-ff590e8de764 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
46eb34a6-570a-4de8-a2c3-7350764ae339 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3465432c-0ba9-4131-9a39-dcaf7657c841 Environmental → Air → Indoor EF 3.1 kg 4
8c806cb2-bce8-4361-9c19-7c76d48bb39f Environmental → Air → Long-term EF 3.1 kg 0
70865c98-3ce4-4ff0-99d5-9071ec4b60ea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7dcce5a7-0b13-4303-bf69-8620c14c551d Environmental → Air → Unknown EF 3.1 kg 4
c90147ce-79ca-4364-9202-d44efb4c2345 Environmental → Ground → Agricultural EF 3.1 kg 4
59a33ae0-0a1e-4ae5-85a6-38d9817376dd Environmental → Ground → Non-agricultural EF 3.1 kg 4
3154f164-8957-4e7f-8545-c3ad58d68bad Environmental → Ground → Unknown EF 3.1 kg 4
f4a088b9-4c7e-48cb-b1a3-e37db51c8c88 Environmental → Water → Long-term EF 3.1 kg 0
ce0c0cd7-c380-426e-a016-5e3a2f6f7718 Environmental → Water → Ocean EF 3.1 kg 4
e919952c-9f3e-43a5-b485-b7bbff4e6542 Environmental → Water → Surface water EF 3.1 kg 4
39df3237-d3d5-42cd-81d7-379b83acc076 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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