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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230762
CHEMBL1230762
Compound Name ACETOACETIC ACID
ChEMBL Synonyms ALUMINIUM ACETOACETATE
Max Phase 0
Trade Names
Molecular Formula C4H6O3

Additional synonyms for CHEMBL1230762 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)CC(=O)O
Standard InChI InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Standard InChI Key WDJHALXBUFZDSR-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • TP-search Transporter Database
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1230762

Molecule Features

CHEMBL1230762 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 ACETOACETIC ACID
The Cochrane Collaboration ACETOACETIC ACID

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
102.1 102.0317 0.05 2 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.55 - -.47 -3.96 0 7 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL1230762. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02A - ANTACIDS
A02AB - Aluminium compounds
A02AB05 - aluminium acetoacetate

ChemSpider ChemSpider:WDJHALXBUFZDSR-UHFFFAOYSA-N
Wikipedia Acetoacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230762



ACToR 541-50-4
Brenda 23339 125950 10562 112590 112591 22069 419 214585
ChEBI 15344
DrugBank DB01762
EPA CompTox Dashboard DTXSID00202441
FDA SRS 4ZI204Y1MC
Human Metabolome Database HMDB0000060
IBM Patent System C0D5FA507BAEF16822D45B677C68EA26
KEGG Ligand C00164
LipidMaps LMFA01060003
Metabolights MTBLC15344
MolPort MolPort-001-788-417
Nikkaji J4.508J
PDBe AAE
PubChem 96
PubChem: Thomson Pharma 15041221
SureChEMBL SCHEMBL6620
ZINC ZINC000000895089

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