1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane (CED0022743)

Record Information

Version

1.0

Creation Date

2016-05-19 02:45:22 UTC

Update Date

2026-08-24 12:56:50 UTC

SynCED ID

CED0022743

Secondary Accession Numbers

CHEM008395

Identification

Common Name

1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane

Class

Small Molecule

Description

1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane is an organohalogen compound with the formula C8H12Br4 and an average molecular weight of 427.80 g/mol. 1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane belongs to the cyclohexyl halides, a subclass of alkyl halides within the organic compounds. This compound has been recorded in two sources: indoor air via air, dust, and atmospheric transport, and communication cables or conductors within electrical and electronic equipment. Inhalation is the recorded route of exposure. Regarding plastics, the substance is used in polyurethane and is present in poly(methyl methacrylate) and polystyrene.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TBECH CPD	MeSH
BCH Cyclohexane compound	MeSH

Chemical Formula

C₈H₁₂Br₄

Average Molecular Mass

427.800 g/mol

Monoisotopic Mass

423.767 g/mol

CAS Registry Number

3322-93-8

IUPAC Name

1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane

Traditional Name

1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane

SMILES

BrCC(Br)C1CCC(Br)C(Br)C1

InChI Identifier

InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2

InChI Key

PQRRSJBLKOPVJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Cyclohexyl halides

Direct Parent

Cyclohexyl halides

Alternative Parents

Substituents

Cyclohexyl halide
Hydrocarbon derivative
Organobromide
Alkyl bromide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

agonist (PMC3169734 )?
endocrine disruptor (PMC2799458 )?

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	0.0004 g/L	ALOGPS
logP	5.26	ALOGPS
logP	4.66	ChemAxon
logS	-6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.14 m³·mol⁻¹	ChemAxon
Polarizability	28.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0011900000-b1e12e56bf4f337c3d06	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0152900000-8cdf4a6602ffdbcb23a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03e9-0962000000-fc9cbe5ca7f16e3077fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0011900000-1242c0d71006c0573897	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-0014900000-5a4ce7f8319b20d238c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01pc-0495000000-8d8cb463c129097f2408	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2621.0 Log mg/kg [1500:4700]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000468	Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.	Wastewater, sanitation & biosolids	PMC2799458
CEDs000510	Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.	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
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
CEDs01170	Eggs	Food, food processing & cookware	PMC2799458 , PMC2799458
CEDs01656	Bird Eggs	Food, food processing & cookware	PMC2799458
CEDs02264	Sediment	Aquatic systems & sediments	PMC2799458

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	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.15 Low confidence Statistical Significance 0.9981 Supporting Reference Compounds 266 E-value 7770.36
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.15 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 297 E-value 7772.93
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.121 Applicability Domain 0.15 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 562 E-value 7777.99
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.121 Applicability Domain 0.15 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 451 E-value 7778.23
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.119 Applicability Domain 0.15 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 385 E-value 7778.15
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.117 Applicability Domain 0.15 Low confidence Statistical Significance 0.999 Supporting Reference Compounds 310 E-value 7776.98
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.117 Applicability Domain 0.146 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 386 E-value 7778.31
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.117 Applicability Domain 0.15 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 1498 E-value 7781.96
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.122 Low confidence Statistical Significance 0.9949 Supporting Reference Compounds 203 E-value 7745.45
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.115 Applicability Domain 0.146 Low confidence Statistical Significance 0.9992 Supporting Reference Compounds 340 E-value 7778.54
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.114 Applicability Domain 0.14 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 400 E-value 7778.07
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.114 Applicability Domain 0.122 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 823 E-value 7782.28
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.114 Applicability Domain 0.122 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 955 E-value 7782.82
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.115 Low confidence Statistical Significance 0.9973 Supporting Reference Compounds 297 E-value 7763.67
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.132 Low confidence Statistical Significance 0.1048 Supporting Reference Compounds 25 E-value 815.704
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.14 Low confidence Statistical Significance 0.9993 Supporting Reference Compounds 407 E-value 7779.63
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.115 Low confidence Statistical Significance 0.9961 Supporting Reference Compounds 109 E-value 7754.79
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.115 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 506 E-value 7782.51
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.114 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 861 E-value 7781.73
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.114 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 373 E-value 7782.51
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.15 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 1130 E-value 7782.74
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.14 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 472 E-value 7781.65
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.114 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 686 E-value 7781.89
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.114 Low confidence Statistical Significance 0.9968 Supporting Reference Compounds 207 E-value 7760.24
Click to view 3D structure	Sensor protein VraS	Q99SZ7	Staphylococcus aureus (strain N315)	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.11 Low confidence Statistical Significance 0.7273 Supporting Reference Compounds 1 E-value 5661.74
Click to view 3D structure	Androgen receptor	P10275	Humans	Known	Not Available