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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119888
CHEMBL119888
Compound Name THIOSALICYLIC ACID
ChEMBL Synonyms 2-Mercapto-Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H6O2S

Additional synonyms for CHEMBL119888 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1S
Standard InChI InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
Standard InChI Key NBOMNTLFRHMDEZ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL119888

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
154.2 154.0089 1.82 1 76.09 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.5 - 2.39 -.79 1 10 0.61

Structural Alerts

There are 5 structural alerts for CHEMBL119888. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NBOMNTLFRHMDEZ-UHFFFAOYSA-N
PubChem SID: 144207109 SID: 170465571 SID: 855771
Wikipedia Thiosalicylic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119888



ACToR 147-93-3
ChEBI 59124
DrugCentral 4856
eMolecules 532386
EPA CompTox Dashboard DTXSID4049032
FDA SRS CIP6LXN5XW
IBM Patent System CE55D14518E30F92F4579653AA5C72CB
Mcule MCULE-8297385152
MolPort MolPort-000-884-875
Nikkaji J5.842D
PDBe JKE
PubChem 5443
PubChem: Thomson Pharma 15219292
SureChEMBL SCHEMBL50376

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