2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic acid (CED0284959)

Record Information
Version1.0
Creation Date2026-08-30 16:12:15 UTC
Update Date2026-08-30 16:12:15 UTC
Accession NumberCHEM330375
Identification
Common Name2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic acid
ClassSmall Molecule
Description
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic acid is a chemical compound with the formula C23H18N2O13S3. With an average molecular weight of 626.60 g/mol, 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H18N2O13S3
Average Molecular MassNot Available
Monoisotopic Mass625.997 g/mol
CAS Registry Number20640-71-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=C(C=CC(=C4)S(=O)(=O)CCOS(=O)(=O)O)C(=O)O)S(=O)(=O)O)N
InChI IdentifierInChI=1S/C23H18N2O13S3/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37)
InChI KeyIYWVGYTUJOMGIO-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
7657.0Log mg/kg[4300:14000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
631Anthraquinone DyesTextiles, 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)4.5931
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)2.41333
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)2.95827
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)2.10193
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)4.51525
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)11.4438
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)4.04816
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)5.3716
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)1.01204
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)25.7681
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)3.11397
Click to view 3D structureP2Y purinoceptor 2P35383Mus musculusPredicted (SEA)1.01204
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)767.671
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)175.472
Choline O-acetyltransferase structureClick to view 3D structureCholine O-acetyltransferaseP28329HumansPredicted (SEA)1.08989
DNA repair nuclease/redox regulator APEX1 structureClick to view 3D structureDNA repair nuclease/redox regulator APEX1P27695HumansPredicted (SEA)1.01204
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)2527.92
LL-diaminopimelate aminotransferase, chloroplastic structureClick to view 3D structureLL-diaminopimelate aminotransferase, chloroplasticQ93ZN9Arabidopsis thalianaPredicted (SEA)27.6365
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)490.294
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)2106.29
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)770.552
Click to view 3D structureHexokinase HKDC1Q2TB90HumansPredicted (SEA)65.3933
Zinc finger protein mex-5 structureClick to view 3D structureZinc finger protein mex-5Q9XUB2Caenorhabditis elegansPredicted (SEA)53.4046
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)179.365
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)112.414
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available