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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL170365
CHEMBL170365
Compound Name ACETALDEHYDE
ChEMBL Synonyms Acetaldehyde
Max Phase 0
Trade Names
Molecular Formula C2H4O

Additional synonyms for CHEMBL170365 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC=O
Standard InChI InChI=1S/C2H4O/c1-2-3/h2H,1H3
Standard InChI Key IKHGUXGNUITLKF-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL170365

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
44.1 44.0262 -0.18 0 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
- - -.11 -.11 0 3 0.35

Structural Alerts

There are 6 structural alerts for CHEMBL170365. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IKHGUXGNUITLKF-UHFFFAOYSA-N
PubChem SID: 144209677 SID: 17390069
Wikipedia Acetaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL170365



ACToR 75-07-0
Atlas Acetaldehyde
Brenda 2141 90 48785
ChEBI 15343
eMolecules 474268
EPA CompTox Dashboard DTXSID5039224
FDA SRS GO1N1ZPR3B
Guide to Pharmacology 6277
Human Metabolome Database HMDB00990
IBM Patent System AFD044D0C483E22A5C1FB6475DDE3050
KEGG Ligand C00084
LINCS LSM-37193
Mcule MCULE-6800925955
Metabolights MTBLC15343
MolPort MolPort-001-783-184
Nikkaji J2.388D
NMRShiftDB 10016744
PDBe ACE
PubChem 177
PubChem: Thomson Pharma 15146239
Recon acald
SureChEMBL SCHEMBL6747

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