FD&C GREEN NO. 3, ALUMINUM LAKE (CHEM005730)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:05:48 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005730
Identification
Common NameFD&C GREEN NO. 3, ALUMINUM LAKE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H67N2O
Average Molecular Mass591.988 g/mol
Monoisotopic Mass591.525 g/mol
CAS Registry Number977011-88-3
IUPAC NameN-ethyl-4-[(4-{ethyl[(4-methylcyclohexyl)methyl]amino}cyclohexyl)(4-hydroxy-2-methylcyclohexyl)methylidene]-N-[(4-methylcyclohexyl)methyl]cyclohexa-2,5-dien-1-iminium
Traditional NameN-ethyl-4-[(4-{ethyl[(4-methylcyclohexyl)methyl]amino}cyclohexyl)(4-hydroxy-2-methylcyclohexyl)methylidene]-N-[(4-methylcyclohexyl)methyl]cyclohexa-2,5-dien-1-iminium
SMILESCCN(CC1CCC(C)CC1)C1CCC(CC1)C(C1CCC(O)CC1C)=C1C=CC(C=C1)=[N+](CC)CC1CCC(C)CC1
InChI IdentifierInChI=1S/C40H67N2O/c1-6-41(27-32-12-8-29(3)9-13-32)36-20-16-34(17-21-36)40(39-25-24-38(43)26-31(39)5)35-18-22-37(23-19-35)42(7-2)28-33-14-10-30(4)11-15-33/h16-17,20-21,29-33,35,37-39,43H,6-15,18-19,22-28H2,1-5H3/q+1/b40-34-,41-36+
InChI KeyKDXVTVXLJQZDDQ-XFADOIGVSA-N
Chemical Taxonomy
ClassificationNot classified
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 Solubility2.3e-05 g/LALOGPS
logP4.38ALOGPS
logP5.71ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)18.41ChemAxon
pKa (Strongest Basic)11.31ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.48 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity199.78 m³·mol⁻¹ChemAxon
Polarizability76.05 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1100090000-68d411c616a87acd2539Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-6410090000-5c876431f41beb46edf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-9300010000-82d3aa18b84428051a2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-5b8a5d1592fcebf5d4deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1100090000-3b8d8e1662edf954ca8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9510030000-bff9eaa7346120b6220fSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available