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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL85685
CHEMBL85685
Compound Name CHRYSENE
ChEMBL Synonyms Chrysene
Max Phase 0
Trade Names
Molecular Formula C18H12

Additional synonyms for CHEMBL85685 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2c(c1)ccc3c4ccccc4ccc23
Standard InChI InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10 ...
Download InChI
Standard InChI Key WDECIBYCCFPHNR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL85685

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
228.3 228.0939 4.56 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
- - 5.73 5.73 4 18 0.39

Structural Alerts

There are 5 structural alerts for CHEMBL85685. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDECIBYCCFPHNR-UHFFFAOYSA-N
PubChem SID: 144209746 SID: 26757403
Wikipedia Chrysene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL85685



ACToR 218-01-9 65777-08-4
BindingDB 50128870
Brenda 35043
ChEBI 51687
eMolecules 500537
EPA CompTox Dashboard DTXSID0022432
FDA SRS 084HCM49PT
IBM Patent System 3BEB12C4D5A011CF089579991294A051
KEGG Ligand C14222
Mcule MCULE-1013675596
Metabolights MTBLC51687
MolPort MolPort-001-785-710
Nikkaji J9.274F
PubChem 9171
PubChem: Thomson Pharma 15464345
SureChEMBL SCHEMBL27115
ZINC ZINC000001693315

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