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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL721
CHEMBL721
Compound Name ACROLEIN
ChEMBL Synonyms Aerolein
Max Phase 0
Trade Names
Molecular Formula C3H4O

Additional synonyms for CHEMBL721 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CC=O
Standard InChI InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
Standard InChI Key HGINCPLSRVDWNT-UHFFFAOYSA-N

Structural Alerts

There are 13 structural alerts for CHEMBL721. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL721

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
56.1 56.0262 0.52 1 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .26 .26 0 4 0.32

Compound Cross References

ChemSpider ChemSpider:HGINCPLSRVDWNT-UHFFFAOYSA-N
PubChem SID: 144208182 SID: 17390064
Wikipedia Acrolein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL721



ACToR 107-02-8 25068-14-8
BindingDB 50010912
ChEBI 15368
eMolecules 474880
EPA CompTox Dashboard DTXSID5020023
FDA SRS 7864XYD3JJ
Guide to Pharmacology 2418
Human Metabolome Database HMDB41822
IBM Patent System 64F2FF07C0BE37DEB5440DEC5BA56314 CC9F42AF5E8B152A1276517CD021E271
KEGG Ligand C01471
MolPort MolPort-001-779-683
Nikkaji J4.045B
NMRShiftDB 9675
PubChem 7847
PubChem: Thomson Pharma 15066030
SureChEMBL SCHEMBL2571
ZINC ZINC00897143

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HGINCPLSRVDWNT-UHFFFAOYSA-N spacer
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