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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL221319
CHEMBL221319
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H14O5S

Additional synonyms for CHEMBL221319 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccccc3S(=O)(=O)O
Standard InChI InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12 ...
Download InChI
Standard InChI Key NUKDWKHUQCAPFT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL221319

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
354.4 354.0562 3.33 3 100.05 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.9 - -.22 -3.72 2 25 0.82

Structural Alerts

There are 9 structural alerts for CHEMBL221319. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NUKDWKHUQCAPFT-UHFFFAOYSA-N
Wikipedia Phenol_red

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221319



BindingDB 50206425
Brenda 33251
eMolecules 980742
IBM Patent System D2F1CA2595F3388E5C2F4522A927E4FD
Mcule MCULE-5602849743
MolPort MolPort-001-786-451
Nikkaji J2.313.278H
PubChem 438070 9950469
PubChem: Thomson Pharma 16038647
SureChEMBL SCHEMBL16437131
ZINC ZINC000006528568

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