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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1371125
CHEMBL1371125
Compound Name BENZO[E]PYRENE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H12

Additional synonyms for CHEMBL1371125 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2c(c1)c3cccc4ccc5cccc2c5c34
Standard InChI InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10 ...
Download InChI
Standard InChI Key TXVHTIQJNYSSKO-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1371125

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
252.3 252.0939 4.85 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
- - 6.19 6.19 5 20 0.27

Structural Alerts

There are 14 structural alerts for CHEMBL1371125. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TXVHTIQJNYSSKO-UHFFFAOYSA-N
PubChem SID: 144208922 SID: 144213502 SID: 17389162 SID: 26753120 SID: 85146937
Wikipedia Benzo(e)pyrene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1371125



ACToR 192-97-2 73467-76-2
Brenda 174461 135966 138838
ChEBI 34567
eMolecules 480197
EPA CompTox Dashboard DTXSID3023764
FDA SRS 63APT6398R
IBM Patent System 0A84458703B3F1E9E39330B074807C3A
KEGG Ligand C14435
LINCS LSM-36984
Nikkaji J2.971H
PubChem 9128
PubChem: Thomson Pharma 15440903
SureChEMBL SCHEMBL24020
ZINC ZINC000001570230

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