Consensus flow list

Diethyl 4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-oxo-1-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylate)

fo-24f6c4c1dbf87dfa

Identity

Type
Neutral molecule
CAS
6358-87-8
EC
228-788-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Diethyl 4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-oxo-1-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylate)

Alternative labels

27

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PLYDMIIYRWUYBP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C36H28Cl2N8O6/c1-3-51-35(49)31-29(33(47)45(43-31)23-11-7-5-8-12-23)41-39-27-17-15-21(19-25(27)37)22-16-18-28(26(38)20-22)40-42-30-32(36(50)52-4-2)44-46(34(30)48)24-13-9-6-10-14-24/h5-20,29-30H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name Diethyl 4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-oxo-1-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylate)
Molecular formula chemrof:molecular_formula C36H28Cl2N8O6
Molecular mass chemrof:molecular_mass 739.576
Monoisotopic mass chemrof:monoisotopic_mass 738.150886
SMILES string chemrof:smiles_string CCOC(=O)C1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C(=O)OCC)c(Cl)c2)cc1Cl

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=6358-87-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.026.171 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20863750 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=16093 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.632H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/95076 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72499669 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
551d4035-b45f-4e0f-b976-9cc4b50c9396 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1091d170-ffdc-4d35-b397-a883fe53ea25 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
1ca0c001-f0f5-4368-89ff-a585926acd9b Environmental → Air → Indoor EF 3.1 kg 4
a45b37da-a5e5-48de-b4b4-ea4ede3daea6 Environmental → Air → Long-term EF 3.1 kg 0
3d319176-c04a-4a77-b6fe-8b975f72ac66 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d126e8ae-8b76-40a2-bab3-b73143664adc Environmental → Air → Unknown EF 3.1 kg 4
2f139493-5dff-404f-9533-16f6ea2a2180 Environmental → Ground → Agricultural EF 3.1 kg 4
045f463c-9caf-4b1e-8fd3-da3babf7a975 Environmental → Ground → Non-agricultural EF 3.1 kg 4
adef0889-85d4-49c3-82ca-262295e27e90 Environmental → Ground → Unknown EF 3.1 kg 4
ae2a1aae-a2a2-4c30-964b-0ca94a34965e Environmental → Water → Long-term EF 3.1 kg 0
3b083b4d-a8c2-4a49-a172-1607f6f31dc4 Environmental → Water → Ocean EF 3.1 kg 4
4e1f69f0-79d6-4618-b922-e6e551fbb96a Environmental → Water → Surface water EF 3.1 kg 4
4a288c1c-5090-43ec-ae74-be48f9143c37 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 
{
  "flow_object_id": "fo-24f6c4c1dbf87dfa",
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      "@value": "Diethyl 4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-oxo-1-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylate)",
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  "altLabel": [
    {
      "@value": "1H-Pyrazole-3-carboxylic acid, 4,4′-[(3,3′-dichloro[1,1′-biphenyl]-4,4′-diyl)bis(2,1-diazenediyl)]bis[4,5-dihydro-5-oxo-1-phenyl-, 3,3′-diethyl ester",
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      "@value": "1H-Pyrazole-3-carboxylic acid, 4,4′-[(3,3′-dichloro[1,1′-biphenyl]-4,4′-diyl)bis(azo)]bis[4,5-dihydro-5-oxo-1-phenyl-, diethyl ester",
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}

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