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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279564
CHEMBL279564
Compound Name PYRENE
ChEMBL Synonyms Pyrene
Max Phase 0
Trade Names
Molecular Formula C16H10

Additional synonyms for CHEMBL279564 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1cc2ccc3cccc4ccc(c1)c2c34
Standard InChI InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16 ...
Download InChI
Standard InChI Key BBEAQIROQSPTKN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL279564

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
202.3 202.0783 3.95 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
- - 5 5 4 16 0.38

Structural Alerts

There are 9 structural alerts for CHEMBL279564. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BBEAQIROQSPTKN-UHFFFAOYSA-N
PubChem SID: 144214024 SID: 17388748 SID: 26752842
Wikipedia Pyrene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279564



ACToR 129-00-0
BindingDB 50214608
Brenda 7462
ChEBI 39106
eMolecules 480593
EPA CompTox Dashboard DTXSID3024289
FDA SRS 9E0T7WFW93
Human Metabolome Database HMDB0042002
IBM Patent System 31BD6414FBD87860E9FDD514FFD3C5E7
KEGG Ligand C14335
Mcule MCULE-9419042273
MolPort MolPort-000-630-181
Nikkaji J2.940H
NMRShiftDB 10016520
PubChem 31423
PubChem: Thomson Pharma 14916582
SureChEMBL SCHEMBL9130
ZINC ZINC000001758808

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