[1,1'-Bianthracene]-9,9',10,10'-tetrone, 4,4'-diamino- (CED0088312)

Record Information

Version

1.0

Creation Date

2016-05-19 03:52:12 UTC

Update Date

2026-08-22 08:00:09 UTC

SynCED ID

CED0088312

Secondary Accession Numbers

CHEM012243

Identification

Common Name

[1,1'-Bianthracene]-9,9',10,10'-tetrone, 4,4'-diamino-

Class

Small Molecule

Description

[1,1'-Bianthracene]-9,9',10,10'-tetrone, 4,4'-diamino- belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. This benzenoid compound has the chemical formula $\text{C}_{28}\text{H}_{16}\text{N}_2\text{O}_4$ and an average molecular weight of 444.45 g/mol. Industrially, the substance is utilized as a pigment. It has been identified in two recorded sources: electrical and electronic equipment, specifically still video cameras, and drinking water and water supply. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₁₆N₂O₄

Average Molecular Mass

444.446 g/mol

Monoisotopic Mass

444.111 g/mol

CAS Registry Number

4051-63-2

IUPAC Name

4,4'-diamino-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

Traditional Name

4,4'-diamino-[1,1'-bianthracene]-9,9',10,10'-tetrone

SMILES

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

InChI Identifier

InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2

InChI Key

KNMQFBWXSICVQC-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	0.00089 g/L	ALOGPS
logP	5.1	ALOGPS
logP	5.15	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	1.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	130.78 m³·mol⁻¹	ChemAxon
Polarizability	46.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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	splash10-0002-0000900000-954220cfbe50c65e5181	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066s-0305900000-5d8dde66e0a22552cb5c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bvi-5479400000-bc515c4abfde71d7839e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000900000-a4ca4dd5cb3edbe35b5e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0001900000-ec477dedb9b98bbcb561	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xr-2009700000-e9459a41a537eeee771e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5336.0 Log mg/kg [3000:9500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000534	Still Video Cameras?Still video cameras, which capture images in digital format, can be a source of synthetic chemical contamination due to the materials and components used in their production and operation.	Electrical & Electronic Equipment	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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)	Prediction Confidence Score 0.507 Applicability Domain 0.679 Statistical Significance 8.60e-04 Supporting Reference Compounds 343 E-value 6.69503
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.486 Applicability Domain 0.864 Statistical Significance 0.0039 Supporting Reference Compounds 303 E-value 30.439
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.477 Applicability Domain 0.864 Statistical Significance 0.001 Supporting Reference Compounds 241 E-value 8.17417
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	Prediction Confidence Score 0.462 Applicability Domain 0.864 Statistical Significance 0.0039 Supporting Reference Compounds 674 E-value 30.6726
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.45 Applicability Domain 0.864 Statistical Significance 0.0044 Supporting Reference Compounds 637 E-value 34.4872
Click to view 3D structure	Female germline-specific tumor suppressor gld-1	Q17339	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.679 Statistical Significance 3.00e-05 Supporting Reference Compounds 17 E-value 0.233548
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	Prediction Confidence Score 0.401 Applicability Domain 0.467 Statistical Significance 4.00e-05 Supporting Reference Compounds 8 E-value 0.311397
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.397 Applicability Domain 0.467 Statistical Significance 6.60e-04 Supporting Reference Compounds 296 E-value 5.13805
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.467 Statistical Significance 1.90e-04 Supporting Reference Compounds 45 E-value 1.47914
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.467 Statistical Significance 1.60e-04 Supporting Reference Compounds 80 E-value 1.24559
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.467 Statistical Significance 2.70e-04 Supporting Reference Compounds 112 E-value 2.10193
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.467 Statistical Significance 1.80e-04 Supporting Reference Compounds 60 E-value 1.40129
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.864 Statistical Significance 0.0251 Supporting Reference Compounds 906 E-value 195.713
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.467 Statistical Significance 0.0036 Supporting Reference Compounds 425 E-value 27.9479
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.458 Statistical Significance 0.0012 Supporting Reference Compounds 55 E-value 9.49761
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.407 Statistical Significance 0.0021 Supporting Reference Compounds 108 E-value 16.3483
Click to view 3D structure	Homeodomain-interacting protein kinase 2	Q9H2X6	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.864 Statistical Significance 0.0248 Supporting Reference Compounds 505 E-value 192.988
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.458 Statistical Significance 0.0109 Supporting Reference Compounds 234 E-value 85.2449
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.467 Statistical Significance 0.0017 Supporting Reference Compounds 226 E-value 13.2344
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.467 Statistical Significance 0.0017 Supporting Reference Compounds 227 E-value 13.2344
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.356 Statistical Significance 0.0017 Supporting Reference Compounds 31 E-value 13.2344
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.356 Statistical Significance 0.0021 Supporting Reference Compounds 38 E-value 16.4262
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.356 Statistical Significance 0.0015 Supporting Reference Compounds 49 E-value 12.0666
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.344 Statistical Significance 4.40e-04 Supporting Reference Compounds 50 E-value 3.42537
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.438 Statistical Significance 0.0051 Supporting Reference Compounds 88 E-value 40.0145