ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL574699
CHEMBL574699
Compound Name BARBITURIC ACID
ChEMBL Synonyms Barbituric Acid
Max Phase 0
Trade Names
Molecular Formula C4H4N2O3

Additional synonyms for CHEMBL574699 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CC(=O)NC(=O)N1
Standard InChI InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Standard InChI Key HNYOPLTXPVRDBG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL574699

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
128.1 128.0222 -1.05 0 75.27 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4 - -1.13 -3.11 0 9 0.41

Structural Alerts

There are 1 structural alerts for CHEMBL574699. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HNYOPLTXPVRDBG-UHFFFAOYSA-N
PubChem SID: 144208122
Wikipedia Barbituric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL574699



ACToR 117491-80-2 67-52-7
Brenda 8049 5522
ChEBI 16294
eMolecules 479221
EPA CompTox Dashboard DTXSID8020129
FDA SRS WQ92Y2793G
Human Metabolome Database HMDB0041833
IBM Patent System 1FF26979B24A802B0204B3F80926AEBC
KEGG Ligand C00813
Mcule MCULE-3947237773
Nikkaji J348D
NMRShiftDB 20027388
PDBe BR8
PubChem 6211
PubChem: Thomson Pharma 15461893
SureChEMBL SCHEMBL38707
ZINC ZINC000005187769

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