1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid (CED0176668)

Record Information

Version

1.0

Creation Date

2016-06-03 13:18:06 UTC

Update Date

2026-08-21 23:52:44 UTC

Accession Number

CHEM045453

Identification

Common Name

1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid

Class

Small Molecule

Description

1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. With an average molecular weight of 531.55 g/mol, 1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid is a heavy molecule. It has the chemical formula C23H21N3O8S2. This compound is found in or released from one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	Generator
1-Amino-4-[(3-amino-2,4,6-trimethyl-5-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonate	Generator
1-Amino-4-[(3-amino-2,4,6-trimethyl-5-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acid	Generator

Chemical Formula

C₂₃H₂₁N₃O₈S₂

Average Molecular Mass

531.550 g/mol

Monoisotopic Mass

531.077 g/mol

CAS Registry Number

24124-40-1

IUPAC Name

1-amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

Traditional Name

1-amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dioxoanthracene-2-sulfonic acid

SMILES

CC1=C(N)C(C)=C(C(C)=C1NC1=CC(=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)

InChI Key

LQWXDEOZWGMSAR-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
P-methylbenzenesulfonate
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
M-phenylenediamine
Phenylenediamine
Aniline or substituted anilines
Aryl ketone
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Vinylogous amide
Sulfonyl
Organosulfonic acid
Ketone
Secondary amine
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	0.3	ALOGPS
logP	2.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.41 m³·mol⁻¹	ChemAxon
Polarizability	51.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02aj-0000490000-1e6742c38829f5a4bf9f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gx0-0112920000-e75498a60a204522853b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00si-0318900000-be09ba1fd124198b4da1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000290000-2c98436776eb579c6c18	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-2001950000-89fc2c3cff3b6f873f3a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9011210000-bab92916ebede8fe42b5	Not Available	View Spectrum

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
5426.0	Log mg/kg	[3100:9600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	1.79053
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	2.02408
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	3.81461
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	8.17417
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	3.50322
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	11.6774
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	3.81461
Click to view 3D structure	Nucleoside triphosphate diphosphohydrolase 3	A6I415	Rattus norvegicus	Predicted (SEA)	1.01204
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	2.25763
Click to view 3D structure	P2Y purinoceptor 2	P35383	Mus musculus	Predicted (SEA)	1.01204
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	552.963
Click to view 3D structure	Choline O-acetyltransferase	P28329	Humans	Predicted (SEA)	0.622794
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	25.1453
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	149.237
Click to view 3D structure	DNA repair nuclease/redox regulator APEX1	P27695	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	320.817
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	80.1847
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	1664.34
Click to view 3D structure	P2X purinoceptor 2	Q9UBL9	Humans	Predicted (SEA)	50.057
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	408.319
Click to view 3D structure	Female germline-specific tumor suppressor gld-1	Q17339	Caenorhabditis elegans	Predicted (SEA)	5.68299
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	546.969
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	547.202