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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL190496
CHEMBL190496
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14OS

Additional synonyms for CHEMBL190496 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][S+](Cc1ccccc1)Cc2ccccc2
Standard InChI InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10 ...
Download InChI
Standard InChI Key HTMQZWFSTJVJEQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL190496

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
230.3 230.0765 3.14 4 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.99 1.99 2 16 0.79

Structural Alerts

There are 5 structural alerts for CHEMBL190496. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HTMQZWFSTJVJEQ-UHFFFAOYSA-N
PubChem SID: 93576865

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL190496



ACToR 621-08-9 56573-82-1
BindingDB 22781
Brenda 105906
eMolecules 499010
EPA CompTox Dashboard DTXSID8022088
FDA SRS 554PDF1275
IBM Patent System 0642CA7F3AC358EEC68759BFD4D0A3A9
Mcule MCULE-2824076855
MolPort MolPort-001-759-866
Nikkaji J6.830F
NMRShiftDB 10006277
PubChem 12116
PubChem: Thomson Pharma 16216357
SureChEMBL SCHEMBL340372
ZINC ZINC000000013562

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