Consensus flow list

Trans-2-butenal

fo-7e6c9f723974c6b9

Identity

Type
Neutral molecule
CAS
123-73-9
EC
204-647-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Trans-2-butenal

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

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MLUCVPSAIODCQM-NSCUHMNNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C/C=O
IUPAC name chemrof:IUPAC_name Trans-2-butenal
Molecular formula chemrof:molecular_formula C4H6O
Molecular mass chemrof:molecular_mass 70.091
Monoisotopic mass chemrof:monoisotopic_mass 70.04186, 70.041865
SMILES string chemrof:smiles_string CC=CC=O

Known URLs

30

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=123-73-9 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/GP90F178.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41607 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.226 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.021.846 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0241 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6020351 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB04381 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1086445 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6PUW625907 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034233 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J118.444J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.294K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19377 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19377 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56429 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C107141 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:CRD enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/2CHA95U5Q4ZN enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1086445 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/447466 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1143 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/20153411 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20672270 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20736172 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21238556 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21306579 enrich_references.chebi_xrefs
reaxys reaxys:1209254 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q416036 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Crotonaldehyde enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
041f35d8-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-8f5d-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d9565c8c-0e73-4888-b01f-fa574f03812b Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-8f5c-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a29f-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-8f5b-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-8cd4-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9dc2-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-8cd5-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-8cd7-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9dc3-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-8cd6-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-9dc1-0050c2490048 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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