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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1213530
CHEMBL1213530
Compound Name PROPIOLIC ACID
ChEMBL Synonyms Propiolic Acid
Max Phase 0
Trade Names
Molecular Formula C3H2O2

Additional synonyms for CHEMBL1213530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C#C
Standard InChI InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
Standard InChI Key UORVCLMRJXCDCP-UHFFFAOYSA-N

Structural Alerts

There are 5 structural alerts for CHEMBL1213530. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1213530

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
70.1 70.0055 1.07 0 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2 - .3 -3.45 0 5 0.43

Compound Cross References

ChemSpider ChemSpider:UORVCLMRJXCDCP-UHFFFAOYSA-N
Wikipedia Propiolic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1213530



ACToR 471-25-0
ChEBI 33199
eMolecules 531131
FDA SRS P2QW39G9LZ
Human Metabolome Database HMDB06804
IBM Patent System BE0B08D53D8A61FDB9C38696F6100D97
KEGG Ligand C00804
Mcule MCULE-8764256624
MolPort MolPort-003-939-170
Nikkaji J5.941B
PubChem 10110
PubChem: Thomson Pharma 14842782
SureChEMBL SCHEMBL1077

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