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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

Sources

  • Scientific Literature

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

Structural Alerts

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

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
EPA CompTox Dashboard DTXSID6060050
FDA SRS P2QW39G9LZ
Human Metabolome Database HMDB06804
IBM Patent System BE0B08D53D8A61FDB9C38696F6100D97
KEGG Ligand C00804
Mcule MCULE-8764256624
Metabolights MTBLC33199
MolPort MolPort-003-939-170
Nikkaji J5.941B
PubChem 10110
PubChem: Thomson Pharma 14842782
SureChEMBL SCHEMBL1077
ZINC ZINC000000895391

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