ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL170721
CHEMBL170721
Compound Name METHYLGLYOXAL
ChEMBL Synonyms 2-Oxo-Propionaldehyde
Max Phase 0
Trade Names
Molecular Formula C3H4O2

Additional synonyms for CHEMBL170721 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)C=O
Standard InChI InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
Standard InChI Key AIJULSRZWUXGPQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL170721

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
72.1 72.0211 -0.31 1 34.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.41 -.41 0 5 0.31

Structural Alerts

There are 11 structural alerts for CHEMBL170721. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AIJULSRZWUXGPQ-UHFFFAOYSA-N
Wikipedia Methylglyoxal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL170721



ACToR 51252-84-7 78-98-8
Brenda 48541 104637 5610 20495 11082 104161 322 109174
ChEBI 17158
DrugBank DB03587
eMolecules 528934
EPA CompTox Dashboard DTXSID0021628
FDA SRS 722KLD7415
Guide to Pharmacology 6303
Human Metabolome Database HMDB0001167
IBM Patent System 1EC8B0CE3104AEFA1AAE86EB058B67D9
KEGG Ligand C00546
Mcule MCULE-2718961814
Metabolights MTBLC17158
MolPort MolPort-001-769-006
Nikkaji J1.489C
PubChem 880
PubChem: Thomson Pharma 15321021
Recon mthgxl
Rhea 17158
SureChEMBL SCHEMBL47032
ZINC ZINC000001532681

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