1-amino-4-[3-(2-hydroxyethylsulfamoyl)-4-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid (CED0285582)

Record Information
Version1.0
Creation Date2026-08-30 17:07:15 UTC
Update Date2026-08-30 17:07:15 UTC
Accession NumberCHEM331000
Identification
Common Name1-amino-4-[3-(2-hydroxyethylsulfamoyl)-4-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid
ClassSmall Molecule
Description
1-amino-4-[3-(2-hydroxyethylsulfamoyl)-4-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid has the chemical formula C23H21N3O8S2. With an average molecular weight of 531.60 g/mol, 1-amino-4-[3-(2-hydroxyethylsulfamoyl)-4-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H21N3O8S2
Average Molecular MassNot Available
Monoisotopic Mass531.077 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)NCCO
InChI IdentifierInChI=1S/C23H21N3O8S2/c1-12-6-7-13(10-17(12)35(30,31)25-8-9-27)26-16-11-18(36(32,33)34)21(24)20-19(16)22(28)14-4-2-3-5-15(14)23(20)29/h2-7,10-11,25-27H,8-9,24H2,1H3,(H,32,33,34)
InChI KeyNTFQOWWRGYPDBI-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
5758.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
641Foam DyeingTextiles, 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)3.81461
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)1.32344
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)4.12601
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)2.02408
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)2.41333
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)8.32987
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)3.03612
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)10.6653
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)3.81461
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)1.63483
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)1.01204
Click to view 3D structureP2Y purinoceptor 2P35383Mus musculusPredicted (SEA)1.01204
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)419.841
Choline O-acetyltransferase structureClick to view 3D structureCholine O-acetyltransferaseP28329HumansPredicted (SEA)0.622794
DNA repair nuclease/redox regulator APEX1 structureClick to view 3D structureDNA repair nuclease/redox regulator APEX1P27695HumansPredicted (SEA)0.700643
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)42.8171
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)1005.19
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 3O14638HumansPredicted (SEA)8.48557
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)179.365
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)45.6196
Click to view 3D structureP2X purinoceptor 2Q9UBL9HumansPredicted (SEA)41.3379
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)340.435
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)651.52
Phosphatidylinositol 3-kinase catalytic subunit type 3 structureClick to view 3D structurePhosphatidylinositol 3-kinase catalytic subunit type 3Q8NEB9HumansPredicted (SEA)88.826
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformP42338HumansPredicted (SEA)569.545
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available