Consensus flow list

Diethyl Fumarate

fo-8af5fc0cccf65369

Identity

Type
Neutral molecule
CAS
623-91-6
EC
210-819-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Diethyl Fumarate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IEPRKVQEAMIZSS-AATRIKPKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
Isomeric SMILES string chemrof:isomeric_smiles_string CCOC(=O)/C=C/C(=O)OCC
IUPAC name chemrof:IUPAC_name Diethyl Fumarate
Molecular formula chemrof:molecular_formula C8H12O4
Molecular mass chemrof:molecular_mass 172.18
Monoisotopic mass chemrof:monoisotopic_mass 172.073559, 172.07356
SMILES string chemrof:smiles_string CCOC(=O)C=CC(=O)OCC

Known URLs

16

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=26298-06-6 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=623-91-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87388 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.836 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7027253 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=20954 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187857 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5WBU5A3E8A enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.455H enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J520.492E enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130683 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48268 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/638144 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017710 enrich_references.pubchem_identifier_url
reaxys reaxys:775347 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27159582 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a4b82e7d-df08-4a2e-bf75-e2c31e98d40f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2d3bfc40-e6b3-4e6c-a9ee-913c0680a774 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f73b53ff-aab3-4983-8aad-088657dbc9f6 Environmental → Air → Indoor EF 3.1 kg 2
93a8159f-c624-4147-96f1-60b3f18f4bac Environmental → Air → Long-term EF 3.1 kg 0
90d828f0-c103-4509-a025-7d9c325d3de6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a86805eb-92f9-418e-a94b-784038e6fe23 Environmental → Air → Unknown EF 3.1 kg 2
3e055a6d-b802-4559-a8cf-6f5af8f63929 Environmental → Ground → Agricultural EF 3.1 kg 2
4b4d96a4-63a5-4f3b-a2ff-9efe8b8b4da4 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4f9c23ee-0c52-48b0-b8fe-24cac0235fa8 Environmental → Ground → Unknown EF 3.1 kg 2
38247dfb-b5be-4478-adbe-fbfb0818b17b Environmental → Water → Long-term EF 3.1 kg 0
ae003560-8f76-40f3-8a9c-86bd810df5a6 Environmental → Water → Ocean EF 3.1 kg 2
57dcb029-20d0-4bdc-b615-a58bd22cc4d8 Environmental → Water → Surface water EF 3.1 kg 2
6e460932-01bf-4309-a488-33b71ca3f90d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
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