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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1566888
CHEMBL1566888
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H7NO3S

Additional synonyms for CHEMBL1566888 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1)S(=O)(=O)O
Standard InChI InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8, ...
Download InChI
Standard InChI Key HVBSAKJJOYLTQU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1566888

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
173.2 173.0147 0.42 1 88.77 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.2 3.01 -1.57 -5.07 1 11 0.48

Structural Alerts

There are 7 structural alerts for CHEMBL1566888. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HVBSAKJJOYLTQU-UHFFFAOYSA-N
PubChem SID: 17388805 SID: 26752831

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1566888



ACToR 121-57-3
BindingDB 50443531
Brenda 10787 91622 108372 49818
ChEBI 27500
DrugCentral 3562
eMolecules 478819
EPA CompTox Dashboard DTXSID6024464
FDA SRS 434Z8C2635
IBM Patent System 8FB397ACB0675B1D3F4E9573568ECDD2
KEGG Ligand C06335
Mcule MCULE-9573132621
Metabolights MTBLC27500
MolPort MolPort-001-783-839
Nikkaji J2.924F
NMRShiftDB 20096913
PubChem 8479 5232424
PubChem: Thomson Pharma 14769580
SureChEMBL SCHEMBL24407
ZINC ZINC000001530397

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