Brilliant Green (CHEM019931)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:38:23 UTC
Update Date2016-11-09 01:16:06 UTC
Accession NumberCHEM019931
Identification
Common NameBrilliant Green
ClassSmall Molecule
DescriptionAn organic hydrogensulfate salt having 4-{(phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4-(4-(Diethylamino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)diethylammonium hydrogen sulphateChEBI
Basic green 1ChEBI
C.I. 42040ChEBI
C.I. basic green 1ChEBI
Malachite green gChEBI
(4-(4-(Diethylamino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)diethylammonium hydrogen sulfateGenerator
(4-(4-(Diethylamino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)diethylammonium hydrogen sulfuric acidGenerator
(4-(4-(Diethylamino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)diethylammonium hydrogen sulphuric acidGenerator
[4-[[4-(diethylamino)Phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;hydrogen sulfuric acidGenerator
[4-[[4-(diethylamino)Phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;hydrogen sulphateGenerator
[4-[[4-(diethylamino)Phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;hydrogen sulphuric acidGenerator
(4-(4-(diethylamino)-alpha-Phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)diethylammonium sulfateMeSH
Brilliant greenMeSH
(4-(P-(diethylamino)-alpha-Phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)diethylammonium sulfateMeSH
Ethyl greenMeSH
Benzenaminium, 4-((4-(dimethylamino)phenyl)(4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene)methyl)-N-ethyl-N,N-dimethyl-, bromide chloride (1:1:1)MeSH
Chemical FormulaC27H34N2O4S
Average Molecular Mass482.640 g/mol
Monoisotopic Mass482.224 g/mol
CAS Registry Number633-03-4
IUPAC Name4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate
Traditional Name4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate
SMILESOS([O-])(=O)=O.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC
InChI IdentifierInChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChI KeyNNBFNNNWANBMTI-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Azomethine
  • Organic sulfuric acid or derivatives
  • Secondary ketimine
  • Tertiary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic salt
  • Organic oxygen compound
  • Amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP2.79ALOGPS
logP2.71ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)5.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.25 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity150.57 m³·mol⁻¹ChemAxon
Polarizability47.02 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-15469e8def9c4d84fa59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-15469e8def9c4d84fa59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000900000-15469e8def9c4d84fa59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-6e2bcbc0b1fd4d3e08b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-6e2bcbc0b1fd4d3e08b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000900000-6e2bcbc0b1fd4d3e08b1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB11279
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBrilliant_Green_(dye)
Chemspider IDNot Available
ChEBI ID88173
PubChem Compound ID12449
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25286113
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25286114
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25514135
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26177467
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26231977
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26291760
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26318700
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26392090