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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1229937
CHEMBL1229937
Compound Name DIHYDROXYACETONE
ChEMBL Synonyms VITADYE | DIHYDROXYACETONE
Max Phase 4 (Approved)
Trade Names VITADYE
Molecular Formula C3H6O3

Additional synonyms for CHEMBL1229937 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(=O)CO
Standard InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Standard InChI Key RXKJFZQQPQGTFL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1229937

Molecule Features

CHEMBL1229937 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov DIHYDROXYACETONE
The Cochrane Collaboration DIHYDROXYACETONE

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
12.45 - -.78 -.78 0 6 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL1229937. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RXKJFZQQPQGTFL-UHFFFAOYSA-N
Wikipedia Dihydroxyacetone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1229937



ACToR 96-26-4 26776-70-5
Brenda 163792 50438 620 4016 51628 42272
ChEBI 16016
ChemicalBook CB6306814
DrugBank DB01775
eMolecules 979314
FDA SRS O10DDW6JOO
Human Metabolome Database HMDB0001882
IBM Patent System 950DC43F4C83CB34BBD242154B567225
KEGG Ligand C00184
Metabolights MTBLC16016
MolPort MolPort-001-785-638
Nikkaji J4.719H
NMRShiftDB 10024505
PDBe 2HA
PubChem 670
PubChem: Thomson Pharma 15119660
Recon dha
Rhea 16016
SureChEMBL SCHEMBL70
ZINC ZINC000084397769

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