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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL462375
CHEMBL462375
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12O4S

Additional synonyms for CHEMBL462375 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)S(=O)(=O)c2cc(O)ccc2O
Standard InChI InChI=1S/C13H12O4S/c1-9-2-5-11(6-3-9)18(16,17)13-8-10(14)4-7 ...
Download InChI
Standard InChI Key JDVLOEPBUIGUKP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL462375

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
264.3 264.0456 2.24 2 74.6 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.05 - 1.95 1.86 2 18 0.82

Structural Alerts

There are 3 structural alerts for CHEMBL462375. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDVLOEPBUIGUKP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL462375



BindingDB 50245925
Brenda 76342
eMolecules 1160600
IBM Patent System 407050850BBBC53C3B16D13D21560919
Mcule MCULE-7472387969
MolPort MolPort-000-279-703
Nikkaji J163.971D
PubChem 621969
SureChEMBL SCHEMBL10489221
ZINC ZINC000000036613

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