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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116902
CHEMBL116902
Compound Name PROPYNE
ChEMBL Synonyms Propyne
Max Phase 0
Trade Names
Molecular Formula C3H4

Additional synonyms for CHEMBL116902 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC#C
Standard InChI InChI=1S/C3H4/c1-3-2/h1H,2H3
Standard InChI Key MWWATHDPGQKSAR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116902

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
40.1 40.0313 1.92 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.17 1.17 0 3 0.36

Structural Alerts

There are 2 structural alerts for CHEMBL116902. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MWWATHDPGQKSAR-UHFFFAOYSA-N
Wikipedia Methylacetylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116902



ACToR 369597-38-6 74-99-7
Brenda 21686
ChEBI 48086
eMolecules 495581
EPA CompTox Dashboard DTXSID0026387
FDA SRS 086L40ET1B
MolPort MolPort-001-768-534
Nikkaji J808.214F J1.434F
NMRShiftDB 20028915
PubChem 6335
PubChem: Thomson Pharma 15119560
SureChEMBL SCHEMBL2031

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