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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 ...
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Standard InChI InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33- ...
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Standard InChI Key PYWVYCXTNDRMGF-UHFFFAOYSA-N

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

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 #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
443.6 443.2335 5.22 1 7 No Yes ACID


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
3.74 5.83 2.21 2.8 2 33 1 0.6

Compound Cross References

ChemSpider ChemSpider:PYWVYCXTNDRMGF-UHFFFAOYSA-N
Wikipedia Rhodamine_B

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL428971



KEGG Ligand C19517
ChEBI 52334
eMolecules 475151
FDA SRS K7G5SCF8IL
SureChem SureCN18617
PubChem: Thomson Pharma 14883390 16016825
PubChem 6694 57485977
Mcule MCULE-6379896074

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