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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

Structural Alerts

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

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

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
Nikkaji J2.603D
NMRShiftDB 75389
PubChem 10419
PubChem: Thomson Pharma 15296851
SureChEMBL SCHEMBL18681

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