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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55941
CHEMBL55941
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H8O2

Additional synonyms for CHEMBL55941 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-ARJAWSKDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL55941

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
5.1 - 1.08 -1.21 0 7 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL55941. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UIERETOOQGIECD-ARJAWSKDSA-N
Wikipedia Angelic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55941



ACToR 565-63-9
Brenda 143493
ChEBI 36431
eMolecules 929911
EPA CompTox Dashboard DTXSID80897430
FDA SRS 54U4ZPB36F
IBM Patent System 76DD152A1EE21721802DA93D93CD973B
LipidMaps LMFA01020029
Mcule MCULE-2116066534
Metabolights MTBLC36431
MolPort MolPort-006-111-892
Nikkaji J6.512I
NMRShiftDB 20026361
PDBe MB8
PubChem 643915
PubChem: Thomson Pharma 14818100
SureChEMBL SCHEMBL133954
ZINC ZINC000000897447

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