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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119108
CHEMBL119108
Compound Name
ChEMBL Synonyms But-2-yne
Max Phase 0
Trade Names
Molecular Formula C4H6

Additional synonyms for CHEMBL119108 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC#CC
Standard InChI InChI=1S/C4H6/c1-3-4-2/h1-2H3
Standard InChI Key XNMQEEKYCVKGBD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL119108

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
54.1 54.047 1.87 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
- - 1.47 1.47 0 4 0.37

Structural Alerts

There are 1 structural alerts for CHEMBL119108. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XNMQEEKYCVKGBD-UHFFFAOYSA-N
Wikipedia Dimethylacetylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119108



ACToR 503-17-3
eMolecules 487071
EPA CompTox Dashboard DTXSID3060116
FDA SRS LKE6D3018E
IBM Patent System 9C0FF186969D148C6B88615AFC6A2C3A
MolPort MolPort-001-785-499
Nikkaji J2.603D
NMRShiftDB 75389
PubChem 10419
PubChem: Thomson Pharma 15296851
SureChEMBL SCHEMBL18681
ZINC ZINC000245189340

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