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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1356238
CHEMBL1356238
Compound Name PYRITHIONE
ChEMBL Synonyms HEAD &SHOULDERS CONDITIONER
Max Phase 0
Trade Names
Molecular Formula C5H5NOS

Additional synonyms for CHEMBL1356238 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][n+]1ccccc1S
Standard InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H
Standard InChI Key FGVVTMRZYROCTH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1356238

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
127.2 127.0092 0.61 0 26.94 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.41 - -.92 -3.1 1 8 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL1356238. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FGVVTMRZYROCTH-UHFFFAOYSA-N
PubChem SID: 57260394

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1356238



ACToR 1121-31-9
BindingDB 50366038
Brenda 151657 84067 166518 36350
ChEBI 36584
DrugBank DB06815
DrugCentral 3508
eMolecules 486718
EPA CompTox Dashboard DTXSID4048010
FDA SRS 6GK82EC25D
IBM Patent System C564F86F6B667C63B6889B4CAD923A8D
MolPort MolPort-003-927-343
Nikkaji J2.517.340F J39.629J
NMRShiftDB 20100720
PubChem: Thomson Pharma 15218942
SureChEMBL SCHEMBL49266
ZINC ZINC000000156822

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