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Record Information
Version1.0
Creation Date2016-06-03 11:09:59 UTC
Update Date2016-11-09 01:22:58 UTC
Accession NumberCHEM043685
Identification
Common NamePigment and dye
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-{6-[ethyl(3-methylbutyl)amino]-9-hydroxy-3-methyl-2-(phenylamino)-9H-xanthen-9-yl}benzoateGenerator
Chemical FormulaC34H36N2O4
Average Molecular Mass536.672 g/mol
Monoisotopic Mass536.268 g/mol
CAS Registry NumberNot Available
IUPAC Name2-{6-[ethyl(3-methylbutyl)amino]-9-hydroxy-3-methyl-2-(phenylamino)-9H-xanthen-9-yl}benzoic acid
Traditional Name2-{6-[ethyl(3-methylbutyl)amino]-9-hydroxy-3-methyl-2-(phenylamino)xanthen-9-yl}benzoic acid
SMILESCCN(CCC(C)C)C1=CC2=C(C=C1)C(O)(C1=CC=CC=C1C(O)=O)C1=C(O2)C=C(C)C(NC2=CC=CC=C2)=C1
InChI IdentifierInChI=1S/C34H36N2O4/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)40-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28,39)27-14-10-9-13-26(27)33(37)38/h6-16,19-22,35,39H,5,17-18H2,1-4H3,(H,37,38)
InChI KeyDPQBTFMVZGXDOO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Diaryl ether
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary alcohol
  • Amino acid or derivatives
  • Amino acid
  • Tertiary amine
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.00047 g/LALOGPS
logP6.95ALOGPS
logP6.68ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)4.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.03 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity161.88 m³·mol⁻¹ChemAxon
Polarizability60.89 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0100390000-4022ee62608403f81710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xu-3103940000-9bbf0eafb1bffbef1af6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9801300000-c2f73f6a13f8f1478b76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000390000-46cea78c176efce01584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ko-1000940000-c7a8cd0834b3696f87ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00y3-4200900000-665f85ad8c3438779f8cView in MoNA
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