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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1337502
CHEMBL1337502
Compound Name BENZO[B]FLUORANTHENE
ChEMBL Synonyms Benzo[B]Fluoranthene | Benzo(B)Fluoranthene
Max Phase 0
Trade Names
Molecular Formula C20H12

Additional synonyms for CHEMBL1337502 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2c(c1)c3cccc4c5ccccc5cc2c34
Standard InChI InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-1 ...
Download InChI
Standard InChI Key FTOVXSOBNPWTSH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1337502

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 5.64 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 1 0 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.19 6.19 4 20 0.31

Structural Alerts

There are 6 structural alerts for CHEMBL1337502. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FTOVXSOBNPWTSH-UHFFFAOYSA-N
PubChem SID: 144209579 SID: 144210609 SID: 17389163 SID: 26752824 SID: 85148660

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1337502



ACToR 205-99-2
Brenda 125452
ChEBI 34565
eMolecules 493513
EPA CompTox Dashboard DTXSID0023907
FDA SRS FJO154KG1X
IBM Patent System D52D547AD2749DD2559BBA80A1FD00E1
KEGG Ligand C14320
Mcule MCULE-3372407306
MolPort MolPort-003-928-970
Nikkaji J9.273H
NMRShiftDB 10023416
PubChem 9153
PubChem: Thomson Pharma 14995739
SureChEMBL SCHEMBL175779
ZINC ZINC000001570222

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