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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL234833
CHEMBL234833
Compound Name PHENYLACETYLENE
ChEMBL Synonyms Phenylacetylene | 1-Ethynylbenzene
Max Phase 0
Trade Names
Molecular Formula C8H6

Additional synonyms for CHEMBL234833 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C#Cc1ccccc1
Standard InChI InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
Standard InChI Key UEXCJVNBTNXOEH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL234833

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
102.1 102.047 2.96 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
- - 2.7 2.7 1 8 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL234833. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UEXCJVNBTNXOEH-UHFFFAOYSA-N
Wikipedia Phenylacetylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL234833



ACToR 536-74-3
Brenda 62190
eMolecules 479322
EPA CompTox Dashboard DTXSID1060211
FDA SRS 239WSR2IBO
IBM Patent System E886C2FFA73BE2BBD6707A22BBFCE7DE
Mcule MCULE-7733093225
MolPort MolPort-000-872-082
Nikkaji J2.700.985I J24.280B
NMRShiftDB 10005592
PubChem 10821
PubChem: Thomson Pharma 14867167
SureChEMBL SCHEMBL4884
ZINC ZINC000001680639

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