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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL173813
CHEMBL173813
Compound Name
ChEMBL Synonyms 2,3-Dihydroxy-Propionaldehyde | 2,3-Dihydroxypropanal
Max Phase 0
Trade Names
Molecular Formula C3H6O3

Additional synonyms for CHEMBL173813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(O)C=O
Standard InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
Standard InChI Key MNQZXJOMYWMBOU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL173813

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
90.1 90.0317 -1.46 2 57.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.6 - -2.2 -2.2 0 6 0.41

Structural Alerts

There are 6 structural alerts for CHEMBL173813. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MNQZXJOMYWMBOU-UHFFFAOYSA-N
Wikipedia Glyceraldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL173813



ACToR 56-82-6
BindingDB 16241
Brenda 157927 152161 3454 487 134224 40689 1125
ChEBI 5445
eMolecules 515280
EPA CompTox Dashboard DTXSID90861586
Human Metabolome Database HMDB0001051
IBM Patent System F36BF84B12362B82509675782DDAFF94
KEGG Ligand C02154
Metabolights MTBLC5445
MolPort MolPort-001-779-924
Nikkaji J5.790H
PubChem 751
PubChem: Thomson Pharma 15437065
SureChEMBL SCHEMBL19505

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