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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL275626
CHEMBL275626
Compound Name PROPIONALDEHYDE
ChEMBL Synonyms Propionaldehyde
Max Phase 0
Trade Names
Molecular Formula C3H6O

Additional synonyms for CHEMBL275626 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC=O
Standard InChI InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
Standard InChI Key NBBJYMSMWIIQGU-UHFFFAOYSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL275626. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL275626

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
58.1 58.0419 0.48 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
- - .4 .4 0 4 0.4

Compound Cross References

ChemSpider ChemSpider:NBBJYMSMWIIQGU-UHFFFAOYSA-N
PubChem SID: 144208269 SID: 17389653
Wikipedia Propionaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL275626



ACToR 123-38-6
ChEBI 17153
eMolecules 518703
FDA SRS AMJ2B4M67V
Human Metabolome Database HMDB03366
IBM Patent System 70A2ABAE23F3110464A84531E3DC3199
KEGG Ligand C00479
MolPort MolPort-001-769-727
Nikkaji J2.497J
NMRShiftDB 10016745
PDBe CBG
PubChem 527
PubChem: Thomson Pharma 15146253
SureChEMBL SCHEMBL4992
ZINC ZINC00895256

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