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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL52416
CHEMBL52416
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H8O2

Additional synonyms for CHEMBL52416 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C(/C)\C(=O)O
Standard InChI InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
Standard InChI Key UIERETOOQGIECD-ONEGZZNKSA-N

Sources

  • Patent Bioactivity Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL52416

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
100.1 100.0524 1.04 1 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.04 - 1.08 -1.27 0 7 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL52416. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UIERETOOQGIECD-ONEGZZNKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL52416



ACToR 80-59-1 13201-46-2
Brenda 32470 150082 90304 160453 32516 108130 49576 145177
ChEBI 9592
eMolecules 532439
FDA SRS I5792N03HC
Guide to Pharmacology 6499
Human Metabolome Database HMDB0029608 HMDB0001470
IBM Patent System 9D60C782486904A3FA5D1C3BC7DAB4E6
KEGG Ligand C08279
LipidMaps LMFA01020030
Metabolights MTBLC9592
MolPort MolPort-001-766-679
Nikkaji J100.741F J4.252H
NMRShiftDB 20031164
PubChem 125468
PubChem: Thomson Pharma 14769262
SureChEMBL SCHEMBL15042
ZINC ZINC000000897443

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