1,2,3,4-tetrachloronaphthalene (CED0038681)

Record Information

Version

1.0

Creation Date

2016-10-28 18:59:19 UTC

Update Date

2026-08-18 03:34:54 UTC

SynCED ID

CED0038681

Secondary Accession Numbers

CHEM046120

Identification

Common Name

1,2,3,4-tetrachloronaphthalene

Class

Small Molecule

Description

1,2,3,4-tetrachloronaphthalene is an organic compound with the formula C10H4Cl4 and an average molecular weight of 265.94 g/mol. 1,2,3,4-tetrachloronaphthalene belongs to the chloronaphthalenes, a subclass of naphthalenes within the organic compounds. Within the broader chemical hierarchy, it is classified under the superclass of benzenoids. This substance is associated with three recorded sources of occurrence or release. These sources include electrical and electronic equipment, specifically antennas, electric switches, and fixed capacitors and their manufacture.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₄Cl₄

Average Molecular Mass

265.940 g/mol

Monoisotopic Mass

263.907 g/mol

CAS Registry Number

20020-02-4

IUPAC Name

1,2,3,4-tetrachloronaphthalene

Traditional Name

1,2,3,4-tetrachloronaphthalene

SMILES

ClC1=C(Cl)C2=CC=CC=C2C(Cl)=C1Cl

InChI Identifier

InChI=1S/C10H4Cl4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H

InChI Key

NAQWICRLNQSPPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Chloronaphthalene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen 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

antimicrobial agent (PMC10937108 , PMC10937108 )?

Chemical Roles

Not Available

Organoleptic Effects

colorless colour ?

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	7.6e-05 g/L	ALOGPS
logP	5.8	ALOGPS
logP	5.38	ChemAxon
logS	-6.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	61.73 m³·mol⁻¹	ChemAxon
Polarizability	23.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-014i-0190000000-9c330e2a6310eda2eb04	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-0c983e8f0ccca942b430	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-20e5bb6fac0cb4d43659	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-5090000000-90e82878c125ddc7730e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-5f6064e4e68c979410f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-5f6064e4e68c979410f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-73fa74a70f392c751876	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-88d4378787468235cd5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-88d4378787468235cd5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-c402069b8c5b27631e06	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-11e850b1fbd211a31870	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-11e850b1fbd211a31870	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-11e850b1fbd211a31870	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2474.0 Log mg/kg [1400:4400]	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
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	PubChem
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
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
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000658	Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	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
CEDs000692	Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	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
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000736	Fuses?Fuses are safety devices designed to protect electrical circuits by breaking the circuit when excessive current flows through.	Electrical & Electronic Equipment	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
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01801	Food Packaging	Packaging	PMC10937108

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	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.292 Low confidence Statistical Significance 0.0907 Supporting Reference Compounds 241 E-value 706.092
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.286 Low confidence Statistical Significance 0.0267 Supporting Reference Compounds 111 E-value 207.857
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.269 Low confidence Statistical Significance 0.0582 Supporting Reference Compounds 146 E-value 453.005
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.458 Statistical Significance 0.0348 Supporting Reference Compounds 81 E-value 271.227
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.278 Low confidence Statistical Significance 0.1833 Supporting Reference Compounds 472 E-value 1427.13
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.286 Low confidence Statistical Significance 0.1328 Supporting Reference Compounds 296 E-value 1033.53
Click to view 3D structure	Chymotrypsinogen A	P00766	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.458 Statistical Significance 0.0227 Supporting Reference Compounds 32 E-value 176.484
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.286 Low confidence Statistical Significance 0.1267 Supporting Reference Compounds 226 E-value 986.661
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.286 Low confidence Statistical Significance 0.1269 Supporting Reference Compounds 227 E-value 988.218
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.242 Low confidence Statistical Significance 0.1538 Supporting Reference Compounds 234 E-value 1197.55
Click to view 3D structure	Thioredoxin reductase	P0A9P4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.273 Low confidence Statistical Significance 8.40e-04 Supporting Reference Compounds 8 E-value 6.53933
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.25 Low confidence Statistical Significance 0.4688 Supporting Reference Compounds 906 E-value 3649.49
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.273 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 53 E-value 56.4407
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.269 Low confidence Statistical Significance 0.0435 Supporting Reference Compounds 90 E-value 338.8
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.242 Low confidence Statistical Significance 0.2557 Supporting Reference Compounds 406 E-value 1990.6
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.242 Low confidence Statistical Significance 0.0692 Supporting Reference Compounds 95 E-value 538.561
Click to view 3D structure	Aryl hydrocarbon receptor	P35869	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.259 Low confidence Statistical Significance 0.0196 Supporting Reference Compounds 42 E-value 152.818
Click to view 3D structure	Hexokinase	Q38C41	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.273 Low confidence Statistical Significance 0.0045 Supporting Reference Compounds 17 E-value 34.7208
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P00774	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.458 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.368 Statistical Significance 0.0049 Supporting Reference Compounds 108 E-value 38.1461
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.458 Statistical Significance 0.0098 Supporting Reference Compounds 75 E-value 76.2144
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.304 Statistical Significance 0.2036 Supporting Reference Compounds 793 E-value 1585.17
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.323 Statistical Significance 0.0212 Supporting Reference Compounds 94 E-value 165.04
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.273 Low confidence Statistical Significance 0.0493 Supporting Reference Compounds 215 E-value 383.952
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.278 Low confidence Statistical Significance 0.1093 Supporting Reference Compounds 332 E-value 851.203