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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1170425
CHEMBL1170425
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H6FO3PS

Additional synonyms for CHEMBL1170425 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OP(=O)(O)c1cc(F)ccc1S
Standard InChI InChI=1S/C6H6FO3PS/c7-4-1-2-6(12)5(3-4)11(8,9)10/h1-3,12H,(H ...
Download InChI
Standard InChI Key RDAVYJKCJHOMSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1170425

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
208.2 207.9759 1.56 1 106.14 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.37 - .82 -3.97 1 12 0.48

Structural Alerts

There are 8 structural alerts for CHEMBL1170425. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RDAVYJKCJHOMSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1170425



BindingDB 50322611
PubChem 49799138
ZINC ZINC000053294959

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