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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1086445
CHEMBL1086445
Compound Name CROTONALDEHYDE
ChEMBL Synonyms SID17389091 | Crotonaldehyde
Max Phase 0
Trade Names
Molecular Formula C4H6O

Additional synonyms for CHEMBL1086445 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C\C=O
Standard InChI InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Standard InChI Key MLUCVPSAIODCQM-NSCUHMNNSA-N

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL1086445

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
70.1 70.0419 0.92 0 1 Yes No -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- - .77 .77 0 5 2 0.33

Compound Cross References

ChemSpider ChemSpider:MLUCVPSAIODCQM-NSCUHMNNSA-N
PubChem SID: 17389091
Wikipedia Crotonaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1086445



DrugBank DB04381
PDBe CRD
KEGG Ligand C19377
ChEBI 41607
ZINC ZINC01686876
eMolecules 493025
IBM Patent System 2C0818A80D3837A2DDB6536B32DE4C9C
FDA SRS 6PUW625907
PubChem: Thomson Pharma 15119607
PubChem 447466
Mcule MCULE-9924705308

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