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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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:NUKDWKHUQCAPFT-UHFFFAOYSA-N
Wikipedia Phenol_red

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221319



BindinDB 50206425
eMolecules 980742
IBM Patent System D2F1CA2595F3388E5C2F4522A927E4FD
IBM Patents US20050229479 US6113801
Mcule MCULE-5602849743
MolPort MolPort-001-786-451
Nikkaji J2.313.278H
PubChem 438070 9950469
PubChem: Thomson Pharma 16038647
SureChEMBL SCHEMBL16437131

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