ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

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

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

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
ChEBI 39106
eMolecules 480593
FDA SRS 9E0T7WFW93
Human Metabolome Database HMDB42002
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 ZINC01758808

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