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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14253
CHEMBL14253
Compound Name ACETONE
ChEMBL Synonyms 2-Propanone | DIMETHYL KETONE | Dimethylformaldehyde | Propan-2-one | ACETONE
Max Phase 0
Trade Names
Molecular Formula C3H6O

Additional synonyms for CHEMBL14253 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)C
Standard InChI InChI=1S/C3H6O/c1-3(2)4/h1-2H3
Standard InChI Key CSCPPACGZOOCGX-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL14253

Molecule Features

CHEMBL14253 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ACETONE
The Cochrane Collaboration ACETONE

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
58.1 58.0419 -0.11 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
- - -.04 -.04 0 4 0.38

Structural Alerts

There are 1 structural alerts for CHEMBL14253. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CSCPPACGZOOCGX-UHFFFAOYSA-N
PubChem SID: 144204647 SID: 144209678 SID: 17389680
Wikipedia Acetone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14253



ACToR 67-64-1
Atlas Acetone
Brenda 5312 333 21862 183217 113334 175255 9024 6325 46295
ChEBI 15347
eMolecules 474422
EPA CompTox Dashboard DTXSID8021482
FDA SRS 1364PS73AF
Human Metabolome Database HMDB0001659
IBM Patent System 3731D66418E803BD88EA8CE99DBA26F8
KEGG Ligand C00207
LipidMaps LMFA12000057
Mcule MCULE-6679625040
Metabolights MTBLC15347
Nikkaji J2.365E
NMRShiftDB 10007820
PDBe ACN
PubChem 180
PubChem: Thomson Pharma 15119586
Recon acetone
Rhea 15347
SureChEMBL SCHEMBL662
ZINC ZINC000000895111

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