ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1160160
CHEMBL1160160
Compound Name ROSE BENGAL
ChEMBL Synonyms Rose bengal | Rose Bengal Sodium
Max Phase 0
Trade Names
Molecular Formula C20H4Cl4I4O5

Additional synonyms for CHEMBL1160160 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5c(Cl)c(Cl)c(Cl)c(Cl ...
Download SMILES
Standard InChI InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19 ...
Download InChI
Standard InChI Key IICCLYANAQEHCI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1160160

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
973.7 971.4992 8.7 0 75.99 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.03 - 7.27 6.66 3 33 0.1

Structural Alerts

There are 13 structural alerts for CHEMBL1160160. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IICCLYANAQEHCI-UHFFFAOYSA-N
PubChem SID: 29218013
Wikipedia Rose_bengal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1160160



ACToR 127695-05-0 152-74-9
eMolecules 498001
EPA CompTox Dashboard DTXSID0048426
FDA SRS BIU7Q7W2SH
IBM Patent System 6C94AF2074DE8155EA006A3CD5296F77
Mcule MCULE-8078189818
Nikkaji J25.139I
PubChem 69439
PubChem: Thomson Pharma 14767711
SureChEMBL SCHEMBL928171
ZINC ZINC000150338564

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