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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL428971
CHEMBL428971
Compound Name RHODAMINE
ChEMBL Synonyms Rhodamine
Max Phase 0
Trade Names
Molecular Formula C28H31ClN2O3

Additional synonyms for CHEMBL428971 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccccc4C ...
Download SMILES
Standard InChI InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33- ...
Download InChI
Standard InChI Key PYWVYCXTNDRMGF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL428971

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
443.6 443.2335 5.22 7 52.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.74 5.83 2.21 2.8 2 33 0.6

Structural Alerts

There are 4 structural alerts for CHEMBL428971. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PYWVYCXTNDRMGF-UHFFFAOYSA-N
PubChem SID: 144211767
Wikipedia Rhodamine_B

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL428971



ACToR 81-88-9 105480-59-9
Brenda 69687 17594 10014 10125
ChEBI 52334
eMolecules 475151
EPA CompTox Dashboard DTXSID6042369
FDA SRS K7G5SCF8IL
KEGG Ligand C19517
Mcule MCULE-6379896074
MolPort MolPort-002-132-048
PubChem 6694 57485977
PubChem: Thomson Pharma 14883390 16016825
SureChEMBL SCHEMBL16280

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