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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL79451
CHEMBL79451
Compound Name THIOXANTHENE
ChEMBL Synonyms 9H-Thioxanthene
Max Phase 0
Trade Names
Molecular Formula C13H10S

Additional synonyms for CHEMBL79451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1c2ccccc2Sc3ccccc13
Standard InChI InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h ...
Download InChI
Standard InChI Key PQJUJGAVDBINPI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL79451

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
198.3 198.0503 4.09 0 25.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.06 5.06 2 14 0.63

Structural Alerts

There are no structural alerts for CHEMBL79451

Compound Cross References

ChemSpider ChemSpider:PQJUJGAVDBINPI-UHFFFAOYSA-N
Wikipedia Thioxanthene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL79451



ACToR 261-31-4
ChEBI 51055
eMolecules 974988
EPA CompTox Dashboard DTXSID20180732
FDA SRS 1J3P67894A
IBM Patent System 265953575A4A03790E12113E2A36CA0E
Mcule MCULE-3624269964
Nikkaji J5.444E
NMRShiftDB 10016200
PubChem 67495
PubChem: Thomson Pharma 14748663
SureChEMBL SCHEMBL8717
ZINC ZINC000001847607

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