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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1086445
CHEMBL1086445
Compound Name CROTONALDEHYDE
ChEMBL Synonyms 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

Sources

  • PubChem BioAssays
  • Scientific Literature

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 #Rotatable Bonds Polar Surface Area Molecular Species
70.1 70.0419 0.76 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
- - .77 .77 0 5 0.33

Structural Alerts

There are 9 structural alerts for CHEMBL1086445. To view alerts please click here.

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1086445



ACToR 15798-64-8 4170-30-3 123-73-9
BindingDB 50318489
Brenda 167393 1529 55498 104518 39165 49458 48879 38719
ChEBI 41607
DrugBank DB04381
eMolecules 493025
EPA CompTox Dashboard DTXSID6020351
FDA SRS 6PUW625907
Guide to Pharmacology 6288
IBM Patent System 2C0818A80D3837A2DDB6536B32DE4C9C
KEGG Ligand C19377
Mcule MCULE-9924705308
MolPort MolPort-001-783-817
Nikkaji J9.294K J118.444J
NMRShiftDB 10015860
PDBe CRD
PubChem 447466
PubChem: Thomson Pharma 15119607
SureChEMBL SCHEMBL38449
ZINC ZINC000001686876

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