2-methyl-5-[[4-(4-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid (CED0297966)

Record Information

Version

1.0

Creation Date

2026-08-31 11:24:59 UTC

Update Date

2026-08-31 11:24:59 UTC

Accession Number

CHEM343520

Identification

Common Name

2-methyl-5-[[4-(4-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid

Class

Small Molecule

Description

2-methyl-5-[[4-(4-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid has the chemical formula C28H22N2O8S2. With an average molecular weight of 578.60 g/mol, 2-methyl-5-[[4-(4-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂N₂O₈S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

578.082 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=C(C=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC(=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O

InChI Identifier

InChI=1S/C28H22N2O8S2/c1-15-7-9-17(13-23(15)39(33,34)35)29-21-11-12-22(30-18-10-8-16(2)24(14-18)40(36,37)38)26-25(21)27(31)19-5-3-4-6-20(19)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)

InChI Key

KBLZYAHSANQRJF-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6036.0	Log mg/kg	[3400:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
619	Manicure Pedicure	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	4.67095
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	2.17978
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	2.64687
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	9.34191
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	4.20386
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	12.4559
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	4.04816
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	2.10193
Click to view 3D structure	Nucleoside triphosphate diphosphohydrolase 3	A6I415	Rattus norvegicus	Predicted (SEA)	1.01204
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	10.8989
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	355.615
Click to view 3D structure	P2Y purinoceptor 2	P35383	Mus musculus	Predicted (SEA)	1.01204
Click to view 3D structure	Choline O-acetyltransferase	P28329	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	20.0851
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	86.6462
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	17.5939
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	30.2833
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	107.043
Click to view 3D structure	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	O14638	Humans	Predicted (SEA)	3.34752
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	9.41976
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	130.086
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	44.6076