1,4-Diaminoanthraquinone (CED0025591)

Record Information

Version

1.0

Creation Date

2016-05-22 04:31:27 UTC

Update Date

2026-08-19 04:06:03 UTC

Accession Number

CHEM017662

Identification

Common Name

1,4-Diaminoanthraquinone

Class

Small Molecule

Description

1,4-Diaminoanthraquinone belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. It has the formula C14H10N2O2 and an average molecular weight of 238.25 g/mol. This compound is categorized within the superclass of benzenoids. In industrial applications, 1,4-Diaminoanthraquinone is used as a dye. It has been identified in three recorded sources: amplifiers within electrical and electronic equipment, bleaching agents among household cleaning and consumer products, and indoor air via dust and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-DAA	MeSH
14-diamino-Anthraquinone	ChEMBL
1,4-Diaminoanthraquinone	MeSH

Chemical Formula

C₁₄H₁₀N₂O₂

Average Molecular Mass

238.246 g/mol

Monoisotopic Mass

238.074 g/mol

CAS Registry Number

128-95-0

IUPAC Name

1,4-diamino-9,10-dihydroanthracene-9,10-dione

Traditional Name

disperse violet 1

SMILES

NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(N)C=C1

InChI Identifier

InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2

InChI Key

FBMQNRKSAWNXBT-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

Anthraquinone
9,10-anthraquinone
Aryl ketone
Vinylogous amide
Ketone
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
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	0.096 g/L	ALOGPS
logP	3	ALOGPS
logP	2.56	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	3.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.18 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.55 m³·mol⁻¹	ChemAxon
Polarizability	24.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-000i-0090000000-efb89c402540564385f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0190000000-a58d3dda7ab1a6ef930c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0piu-8930000000-1bf43dd240c61f1b0c74	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-1fa5e093b1bda9eb31b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0190000000-dff0d88e2b92aaf056ef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-1950000000-1710de0adb000e493b00	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
2095.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
233	Brushes	Personal care & cosmetics	Not Available
490		Personal care & cosmetics	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
645	Inorganic Fibres	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	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	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	3.03612
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	19.8516
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	13.4679
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	16.2705
Click to view 3D structure	Female germline-specific tumor suppressor gld-1	Q17339	Caenorhabditis elegans	Predicted (SEA)	0.0778492
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	3.11397
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	106.342
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	17.2825
Click to view 3D structure	Homeodomain-interacting protein kinase 2	Q9H2X6	Humans	Predicted (SEA)	87.3468
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	12.6894
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	7.08428
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	53.7938
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	104.084
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	8.64126
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	9.6533
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	11.5217
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	9.6533
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	9.6533