Acid green 50 (CHEM019098)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:49:03 UTC
Update Date2016-11-09 01:15:55 UTC
Accession NumberCHEM019098
Identification
Common NameAcid green 50
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Green 5MeSH
Wool green 5MeSH
Lissamine green bMeSH
Green SMeSH
Acid green 50MeSH
Sodium (5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulfO-2,6-dihydronaphthalen-2-ylidene)(oxo)-λ⁶-sulfanebis(olic acid)Generator
Sodium (5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(oxo)-λ⁶-sulphanebis(olate)Generator
Sodium (5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(oxo)-λ⁶-sulphanebis(olic acid)Generator
Chemical FormulaC27H25N2NaO7S2
Average Molecular Mass576.610 g/mol
Monoisotopic Mass576.100 g/mol
CAS Registry Number3087-16-9
IUPAC Namesodium (5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulfo-2,6-dihydronaphthalen-2-ylidene)(oxo)-λ⁶-sulfanebis(olate)
Traditional Namesodium (5-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulfonaphthalen-2-ylidene)(oxo)-λ⁶-sulfanebis(olate)
SMILES[Na+].CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C2C=CC(C=C2C=C(C1=O)S(O)(=O)=O)=S([O-])([O-])=O
InChI IdentifierInChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1
InChI KeyWDPIZEKLJKBSOZ-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassSulfonated stilbenes
Direct ParentSulfonated stilbenes
Alternative Parents
Substituents
  • Sulfonated stilbene
  • Naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • 2-naphthol
  • Naphthalene
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Tertiary aliphatic/aromatic amine
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Azomethine
  • Secondary ketimine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Tertiary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic sodium salt
  • Organic zwitterion
  • Organic salt
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.00091 g/LALOGPS
logP-1.5ALOGPS
logP-2.1ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)-1ChemAxon
pKa (Strongest Basic)4.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.88 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity164.13 m³·mol⁻¹ChemAxon
Polarizability56.97 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004s-0000290000-57ed9e78b45347e96d47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-0001910000-4e9ea1d1f94a6d055407Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v59-0822910000-843ae6ae123736c017c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000090000-78b2afbe262b50b862e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000090000-247082a60f8b434afcc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3010090000-3467502dce3cbcd419daSpectrum
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 IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID91525
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available