C.I. Acid Green 5 (CHEM027609)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:51:04 UTC
Update Date2016-11-09 01:18:29 UTC
Accession NumberCHEM027609
Identification
Common NameC.I. Acid Green 5
ClassSmall Molecule
DescriptionDye. prohibited from use in food.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C.I. 42095HMDB
C.I. FOOD green 2HMDB
FD And C green no. 2HMDB
Light green SFHMDB
Light green SF yellowishHMDB
Lissamine green SFHMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ciHMDB
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulfophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonic acidGenerator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonateGenerator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonic acidGenerator
Acid green 5MeSH
FOOD Green 2MeSH
Chemical FormulaC37H36N2O9S3
Average Molecular Mass748.885 g/mol
Monoisotopic Mass748.158 g/mol
CAS Registry Number25305-94-6
IUPAC Name3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate
Traditional Name3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate
SMILESCCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)
InChI KeyFVGANPIKNNCIKX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylbenzamines
Alternative Parents
Substituents
  • Phenylbenzamine
  • Diphenylmethane
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Benzylamine
  • Aralkylamine
  • Secondary ketimine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Azomethine
  • Organosulfonic acid
  • Tertiary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • 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 Solubility0.00018 g/LALOGPS
logP0.58ALOGPS
logP2.68ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)3.52ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area172.19 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity221.04 m³·mol⁻¹ChemAxon
Polarizability78.09 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-010r-3300049600-f23afa581e738344cf0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-9160f81bf571a7e34a38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0000000900-7200fba06dffbbbe0e99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-0010009100-72e271b2a8ba34ec514dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000900-83821b6fd616cbc6ff1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000000900-e19063bf018eec4f0579Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000300-5268f5124e3d1b98fe3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000011900-b41c5d8ff40da669bdadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ke-4100049800-e9eb854568341887bda9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0501369100-1f643430f6b4d9c8a684Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000900-5b09e8be8f7abce69642Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ks-0100007900-69fb87069f566d04025dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nv-4400029700-2fa7383311cd46bb87e3Spectrum
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 IDHMDB0033391
FooDB IDFDB011424
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID398961
ChEBI IDNot Available
PubChem Compound ID452941
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.