Consensus flow list

3,3'-{(2-chloro-5-methyl-1,4-phenylene)bis[imino(1,3-dioxobutane-2,1-diyl)diazene-2,1-diyl]}bis{4-chloro-n-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide}

fo-1dd39f1c07f0863a

Identity

Type
Neutral molecule
CAS
79953-85-8
EC
279-356-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,3'-{(2-chloro-5-methyl-1,4-phenylene)bis[imino(1,3-dioxobutane-2,1-diyl)diazene-2,1-diyl]}bis{4-chloro-n-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide}

Alternative labels

17

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VOCMTGRPDQPZFA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)
IUPAC name chemrof:IUPAC_name 3,3′-[(2-Chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)-2,1-diazenediyl]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide]
Molecular formula chemrof:molecular_formula C55H37Cl5F6N8O8
Molecular mass chemrof:molecular_mass 1229.202
Monoisotopic mass chemrof:monoisotopic_mass 1226.108118
SMILES string chemrof:smiles_string CC(=O)C(N=Nc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)cc2)ccc1Cl)C(=O)Nc1cc(Cl)c(NC(=O)C(N=Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Oc3ccc(Cl)cc3)ccc2Cl)C(C)=O)cc1C

Known URLs

7

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=79953-85-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.072.120 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.127.377 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50888572 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J320.210K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16131214 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72499760 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
aa364ead-25d3-4d56-809a-1526bd22472c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
822b6130-f0a3-4b40-97a3-a5c614adef50 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ce3a06b2-08a2-4bf1-938f-7bc3ad3d3e05 Environmental → Air → Indoor EF 3.1 kg 4
5bb216f5-5e49-4bbc-b2b6-3b5419118ec9 Environmental → Air → Long-term EF 3.1 kg 0
c46769b9-ec75-43db-b450-5dbd855f2d64 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
bde031f0-0120-4a3b-a3a9-9f961ea3c683 Environmental → Air → Unknown EF 3.1 kg 4
642aa2bd-3a96-4e3a-8792-dfdcce4a93c3 Environmental → Ground → Agricultural EF 3.1 kg 4
5929e194-a173-4ccc-926b-9478aab811a0 Environmental → Ground → Non-agricultural EF 3.1 kg 4
7d69d608-ef96-4d37-9a03-6fd52b234a97 Environmental → Ground → Unknown EF 3.1 kg 4
7108450c-6ee2-43b5-8a03-1e256824932c Environmental → Water → Long-term EF 3.1 kg 0
e4090a40-ca89-41a8-8f2f-ea6d4b0605c8 Environmental → Water → Ocean EF 3.1 kg 4
233e611d-a715-4a67-b906-11c8d5603102 Environmental → Water → Surface water EF 3.1 kg 4
929fa949-419d-4945-9b28-b38163f6a179 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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      "@value": "3,3'-{(2-chloro-5-methyl-1,4-phenylene)bis[imino(1,3-dioxobutane-2,1-diyl)diazene-2,1-diyl]}bis{4-chloro-n-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide}",
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      "@value": "Benzamide, 3,3′-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)-2,1-diazenediyl]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-",
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}

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