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Record Information
Version1.0
Creation Date2016-05-19 01:33:40 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004062
Identification
Common NameC.I. Food Red 15
ClassSmall Molecule
DescriptionAn organic chloride salt having N--N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Acid brilliant pink bChEBI
Basic rose extractChEBI
Basic rose redChEBI
Basic violet 10ChEBI
Basonyl red 545ChEBI
Brilliant pink bChEBI
C.I. 45170ChEBI
Calcozine red BXChEBI
Edicol suppa rose BSChEBI
Rheonine bChEBI
Symulex magenta FChEBI
TetraethylrhodamineChEBI
Violet zasadita 10ChEBI
Rhodamine b acetateMeSH
Rhodamine b chlorideMeSH
Rhodamine b dihydrideMeSH
Chemical FormulaC28H31ClN2O3
Average Molecular Mass479.020 g/mol
Monoisotopic Mass478.202 g/mol
CAS Registry Number81-88-9
IUPAC Name9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride
Traditional Namerhodamine B(1+) chloride
SMILES[Cl-].CCN(CC)C1=CC2=C(C=C1)C(C1=CC=CC=C1C(O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC
InChI IdentifierInChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
InChI KeyPYWVYCXTNDRMGF-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
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary ketimine
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Tertiary amine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic chloride salt
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.00051 g/LALOGPS
logP1.34ALOGPS
logP1.78ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.78 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity157.92 m³·mol⁻¹ChemAxon
Polarizability51.36 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-004i-0000900000-cb5c70ce3e42eb6bd88aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-cb5c70ce3e42eb6bd88aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000900000-cb5c70ce3e42eb6bd88aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-5163ffb14fb4927b1344View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-5163ffb14fb4927b1344View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000900000-5163ffb14fb4927b1344View 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 LinkRhodamine B
Chemspider IDNot Available
ChEBI ID52334
PubChem Compound ID6694
Kegg Compound IDC19517
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12038137
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16857766
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25240956
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25308672
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25383763
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25633643
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25702995
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25839973
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26041175
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26179418
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=26196932
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=26369164
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=8648087