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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 DIHYDROXYACETONE
Max Phase 4 (Approved)
Trade Names
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 -1.45 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 50438 620 4016 51628 42272
ChEBI 16016
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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