ContaminantDB: Ethidium bromide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:54:53 UTC

Update Date

2016-11-09 01:15:31 UTC

Accession Number

CHEM017080

Identification

Common Name

Ethidium bromide

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,7-Diamino-10-ethyl-9-phenylphenanthridinium bromide	ChEBI
2,7-Diamino-9-phenyl-10-ethylphenanthridinium bromide	ChEBI
Dromilac	ChEBI
EtBr	ChEBI
Homidium bromide	ChEBI
Bromide, ethidium	MeSH
Bromide, homidium	MeSH
Ethidium bromide	MeSH
Ethidium	MeSH
Novidium	MeSH

Chemical Formula

C₂₁H₂₀BrN₃

Average Molecular Mass

394.316 g/mol

Monoisotopic Mass

393.084 g/mol

CAS Registry Number

1239-45-8

IUPAC Name

5-ethyl-3-imino-6-phenyl-3,5-dihydrophenanthridin-8-amine hydrobromide

Traditional Name

5-ethyl-3-imino-6-phenylphenanthridin-8-amine hydrobromide

SMILES

Br.CCN1C2=CC(=N)C=CC2=C2C=CC(N)=CC2=C1C1=CC=CC=C1

InChI Identifier

InChI=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 Key

ZMMJGEGLRURXTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Benzoquinoline
Phenanthridine
2-phenylpyridine
Aminoquinoline
Isoquinoline
Monocyclic benzene moiety
Benzenoid
Pyridinium
Pyridine
Heteroaromatic compound
Azacycle
Amine
Primary amine
Organic salt
Organonitrogen compound
Organic bromide salt
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic bromide salt (CHEBI:4883 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.42	ALOGPS
logP	1.86	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	11.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.06 m³·mol⁻¹	ChemAxon
Polarizability	35.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-aaa48a7d98e5d25165da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-aaa48a7d98e5d25165da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009000000-aaa48a7d98e5d25165da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-59d16409988c840f402e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-59d16409988c840f402e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-59d16409988c840f402e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Ethidium bromide

Chemspider ID

Not Available

ChEBI ID

4883

PubChem Compound ID

14710

Kegg Compound ID

C11161

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ethidium bromide (CHEM017080)

Structure for CHEM017080: Ethidium bromide