Basic Blue 47 (CED0000622)

Record Information
Version1.0
Creation Date2026-04-02 22:32:03 UTC
Update Date2026-08-21 23:51:18 UTC
Accession NumberCHEM058683
Identification
Common NameBasic Blue 47
ClassSmall Molecule
Description
Basic Blue 47 belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. This benzenoid compound has the chemical formula C23H21N3O2 and an average molecular weight of 371.44 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H21N3O2
Average Molecular Mass371.440 g/mol
Monoisotopic Mass371.163 g/mol
CAS Registry Number12217-43-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESCN(C)CC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(N)C=C2)C=C1
InChI IdentifierInChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3
InChI KeyIVFRHOQHKQWEHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Benzylamine
  • Phenylmethylamine
  • Aryl ketone
  • Aniline or substituted anilines
  • Aralkylamine
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ketone
  • Secondary amine
  • Hydrocarbon derivative
  • Primary amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2181.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
490Personal care & cosmeticsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)5.52729
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)3.03612
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)4.51525
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)5.2159
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)17.2047
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)7.62922
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)7.86277
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)5.68299
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)35.3435
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)120.199
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)34.7208
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)6.15009
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)495.199
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)118.331
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)10.7432
Casein kinase I isoform delta structureClick to view 3D structureCasein kinase I isoform deltaP48730HumansPredicted (SEA)513.571
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)812.123
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)157.411
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)63.4471
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)1.16774
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)189.874
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)31.6846
Click to view 3D structureP2Y purinoceptor 2P35383Mus musculusPredicted (SEA)1.08989
Click to view 3D structureAurora kinase A-AQ91820Xenopus laevisPredicted (SEA)3.19182
Click to view 3D structureFemale germline-specific tumor suppressor gld-1Q17339Caenorhabditis elegansPredicted (SEA)2.80257
Concentrations
Not Available
External Links
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 ID82972
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References