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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1422641
CHEMBL1422641
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H6O3S

Additional synonyms for CHEMBL1422641 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OS(=O)(=O)c1ccccc1
Standard InChI InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
Standard InChI Key SRSXLGNVWSONIS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1422641

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
158.2 158.0038 0.93 1 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.6 - -.55 -4.05 1 10 0.62

Structural Alerts

There are 4 structural alerts for CHEMBL1422641. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SRSXLGNVWSONIS-UHFFFAOYSA-N
PubChem SID: 144209158 SID: 144213448 SID: 17389167

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1422641



ACToR 98-11-3
Brenda 92535
ChEBI 64455
ChemicalBook CB4668758
eMolecules 479967
EPA CompTox Dashboard DTXSID9024568
FDA SRS 685928Z18A
IBM Patent System 92777FA9C31369F213CFE4DB1DF56EEC
Mcule MCULE-3169739755
MolPort MolPort-001-783-158
Nikkaji J62.182J
NMRShiftDB 10016715
PDBe BNS
PubChem 122424353 7371
PubChem: Thomson Pharma 14769499
SureChEMBL SCHEMBL17942459 SCHEMBL2509
ZINC ZINC000001555312

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