1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone (CED0072607)

Record Information

Version

1.0

Creation Date

2016-06-03 13:20:44 UTC

Update Date

2026-08-22 11:53:15 UTC

Accession Number

CHEM045489

Identification

Common Name

1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone

Class

Small Molecule

Description

1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. With an average molecular weight of 530.71 g/mol, 1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone is a heavy molecule. It has the chemical formula C36H38N2O2 and is utilized as an industrial dye. This compound has been identified in three recorded sources, including drinking water and water supply systems, as well as electrical and electronic equipment such as antennas and electric hearing aids. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈N₂O₂

Average Molecular Mass

530.712 g/mol

Monoisotopic Mass

530.293 g/mol

CAS Registry Number

32724-62-2

IUPAC Name

1,4-bis[(2,6-diethyl-4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,4-bis[(2,6-diethyl-4-methylphenyl)amino]anthracene-9,10-dione

SMILES

CCC1=CC(C)=CC(CC)=C1NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC2=C(CC)C=C(C)C=C2CC)C=C1

InChI Identifier

InChI=1S/C36H38N2O2/c1-7-23-17-21(5)18-24(8-2)33(23)37-29-15-16-30(38-34-25(9-3)19-22(6)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3

InChI Key

IBABXJRXGSAJLQ-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
Aryl ketone
Aniline or substituted anilines
Aminotoluene
Toluene
Monocyclic benzene moiety
Vinylogous amide
Ketone
Secondary amine
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	6.4e-05 g/L	ALOGPS
logP	7.17	ALOGPS
logP	13.26	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	18.85	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.77 m³·mol⁻¹	ChemAxon
Polarizability	62.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000090000-6a98874546eedc77d3e8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00l2-0705090000-dc4c1480a2a46a4d82af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1943110000-0e4087f4a28eda93c070	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000090000-5e3035430239b5a749b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0002090000-5bbd7ed7e1c935bdbce9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fs-0719250000-8276a2c0caa951f4cab4	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
6415.0	Log mg/kg	[3600:11000]	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
506	Antennas	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	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	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	3.50322
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	4.28171
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	6.46149
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	27.9479
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	25.1453
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	8.71911
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	12.3002
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	6.92858
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	19.0731
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	44.7633
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	143.476
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	146.979
Click to view 3D structure	Nucleoside triphosphate diphosphohydrolase 3	A6I415	Rattus norvegicus	Predicted (SEA)	1.16774
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	58.2312
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	8.71911
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	15.492
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	68.8966
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	68.8966
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	175.628
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	7.55137
Click to view 3D structure	P2Y purinoceptor 2	P35383	Mus musculus	Predicted (SEA)	1.08989
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	31.3732
Click to view 3D structure	4'-phosphopantetheinyl transferase PptT	O33336	Mycobacterium tuberculosis	Predicted (SEA)	0.544945
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	7.94062