3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic acid (CED0300568)

Record Information

Version

1.0

Creation Date

2026-08-31 15:13:28 UTC

Update Date

2026-08-31 15:13:28 UTC

Accession Number

CHEM346154

Identification

Common Name

3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic acid

Class

Small Molecule

Description

3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic acid is a chemical compound with the formula C30H24Cl2N2O8S2. With an average molecular weight of 675.60 g/mol, 3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄Cl₂N₂O₈S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

674.035 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=C(C(=C(C=C1)S(=O)(=O)O)C)NC2=C3C(=C(C=C2)NC4=C(C=CC(=C4C)S(=O)(=O)O)C)C(=O)C5=CC(=C(C=C5C3=O)Cl)Cl

InChI Identifier

InChI=1S/C30H24Cl2N2O8S2/c1-13-5-9-23(43(37,38)39)15(3)27(13)33-21-7-8-22(34-28-14(2)6-10-24(16(28)4)44(40,41)42)26-25(21)29(35)17-11-19(31)20(32)12-18(17)30(26)36/h5-12,33-34H,1-4H3,(H,37,38,39)(H,40,41,42)

InChI Key

CHVFVGBVVVTYNJ-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
6915.0	Log mg/kg	[3900:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
641	Foam Dyeing	Textiles, leather & furnishings	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	Protein lin-28 homolog A	Q8K3Y3	Mus musculus	Predicted (SEA)	5.99439
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	25.1453
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	22.732
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	25.1453
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	13.8572
Click to view 3D structure	Chaperonin GroEL	P0A6F5	Escherichia coli (strain K12)	Predicted (SEA)	5.13805
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	65.9383
Click to view 3D structure	Chloride intracellular channel protein 1	O00299	Humans	Predicted (SEA)	3.97031
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	16.504
Click to view 3D structure	Metalloproteinase inhibitor 3	P35625	Humans	Predicted (SEA)	10.4318
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	59.399
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	19.3066
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	35.8106
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	507.421
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	591.81
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	13.6236
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	303.612
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	131.098
Click to view 3D structure	Nucleoside triphosphate diphosphohydrolase 3	A6I415	Rattus norvegicus	Predicted (SEA)	2.95827
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	3190.26
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	143.32
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	3106.03
Click to view 3D structure	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	O14638	Humans	Predicted (SEA)	80.8075
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	531.866
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	178.275