Ethidium bromide (CED0000783)

Record Information
Version1.0
Creation Date2016-05-22 03:54:53 UTC
Update Date2026-04-05 18:48:56 UTC
Accession NumberCHEM017080
Identification
Common NameEthidium bromide
ClassSmall Molecule
Description
Ethidium bromide belongs to the phenylquinolines, a subclass of quinolines and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C21H20BrN3 and an average molecular weight of 394.32 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H20BrN3
Average Molecular Mass394.316 g/mol
Monoisotopic Mass393.084 g/mol
CAS Registry Number1239-45-8
IUPAC Name5-ethyl-3-imino-6-phenyl-3,5-dihydrophenanthridin-8-amine hydrobromide
Traditional Name5-ethyl-3-imino-6-phenylphenanthridin-8-amine hydrobromide
SMILESBr.CCN1C2=CC(=N)C=CC2=C2C=CC(N)=CC2=C1C1=CC=CC=C1
InChI IdentifierInChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H
InChI KeyZMMJGEGLRURXTF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.42ALOGPS
logP1.86ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)11.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.11 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity117.06 m³·mol⁻¹ChemAxon
Polarizability35.84 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-aaa48a7d98e5d25165daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-aaa48a7d98e5d25165daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-aaa48a7d98e5d25165daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-59d16409988c840f402eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-59d16409988c840f402eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-59d16409988c840f402eNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
260.0Log mg/kg[150:460]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)92.0956
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)2611.61
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)2821.1
Proto-oncogene tyrosine-protein kinase receptor Ret structureClick to view 3D structureProto-oncogene tyrosine-protein kinase receptor RetP07949HumansPredicted (SEA)3126.04
Click to view 3D structureMultidrug resistance protein MdtKP37340Escherichia coli (strain K12)Predicted (SEA)0.311397
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)2832.7
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)2661.82
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)2431.93
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)2852.94
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)2405.7
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)2434.42
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)3143.32
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)2392.62
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)2824.6
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)2713.36
Death-associated protein kinase 3 structureClick to view 3D structureDeath-associated protein kinase 3O43293HumansPredicted (SEA)2170.2
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)2572.29
Mitogen-activated protein kinase kinase kinase kinase 4 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase kinase 4O95819HumansPredicted (SEA)2498.03
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)2538.74
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)2334.46
Serine/threonine-protein kinase D3 structureClick to view 3D structureSerine/threonine-protein kinase D3O94806HumansPredicted (SEA)2295.93
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)2572.29
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)2916.15
Serine/threonine-protein kinase Nek2 structureClick to view 3D structureSerine/threonine-protein kinase Nek2P51955HumansPredicted (SEA)2325.51
Click to view 3D structureSerine/threonine-protein kinase TAO1Q7L7X3HumansPredicted (SEA)2268.68
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available