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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31184
CHEMBL31184
Compound Name BENZO[DEF]CHRYSENE
ChEMBL Synonyms Benzo[A]-Pyrene | Benzo[Def]Chrysene | Benzo[A]Pyrene
Max Phase 0
Trade Names
Molecular Formula C20H12

Additional synonyms for CHEMBL31184 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
Standard InChI InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11 ...
Download InChI
Standard InChI Key FMMWHPNWAFZXNH-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL31184

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 15 structural alerts for CHEMBL31184. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMMWHPNWAFZXNH-UHFFFAOYSA-N
PubChem SID: 144207908 SID: 84204 SID: 89854989
Wikipedia Benzo(a)pyrene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31184



ACToR 50-32-8 6699-27-0 42299-33-2 34505-58-3
Atlas benzo(a)pyrene
BindingDB 50137506
Brenda 8392 32596
ChEBI 29865
eMolecules 480189
EPA CompTox Dashboard DTXSID2020139
FDA SRS 3417WMA06D
Human Metabolome Database HMDB0062469
IBM Patent System 291BA4E11C10A7E249A1AA28C63E03D2
KEGG Ligand C07535
LINCS LSM-2198
Mcule MCULE-1109963029
Metabolights MTBLC29865
MolPort MolPort-001-785-827
Nikkaji J2.297G
PubChem 2336
PubChem: Thomson Pharma 15268524
Recon C07535
SureChEMBL SCHEMBL24019
ZINC ZINC000001530818

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