Pentane,1,5-dibromo- (CED0060809)

Record Information

Version

1.0

Creation Date

2016-05-22 07:08:20 UTC

Update Date

2026-08-22 19:41:36 UTC

SynCED ID

CED0060809

Secondary Accession Numbers

CHEM020474

Identification

Common Name

Pentane,1,5-dibromo-

Class

Small Molecule

Description

Pentane,1,5-dibromo- is an organic compound with the chemical formula C5H10Br2 and an average molecular weight of 229.94 g/mol. Pentane,1,5-dibromo- belongs to the organobromides, a class of organohalogen compounds within the organic compounds. This substance has been identified in or released from four recorded sources. These include household cleaning and consumer products, specifically perfumes within detergents and soaps. Additionally, it is associated with electrical and electronic equipment, including electrodes, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₁₀Br₂

Average Molecular Mass

229.943 g/mol

Monoisotopic Mass

227.915 g/mol

CAS Registry Number

111-24-0

IUPAC Name

1,5-dibromopentane

Traditional Name

pentane, 1,5-dibromo-

SMILES

BrCCCCCBr

InChI Identifier

InChI=1S/C5H10Br2/c6-4-2-1-3-5-7/h1-5H2

InChI Key

IBODDUNKEPPBKW-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	0.036 g/L	ALOGPS
logP	3.51	ALOGPS
logP	2.89	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.73 m³·mol⁻¹	ChemAxon
Polarizability	16.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-937002536b88df1e00e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0190000000-d6f9441d4469f5c65418	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-5900000000-6ad7618b6d00a081f875	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0190000000-0043c6023d1621111b46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0490000000-6f2a17830f121cb8e46d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-4900000000-6ada87808fc81bd3bee0	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
854.0 Log mg/kg [480:1500]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	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
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
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000635	Buttons?Buttons, often made from synthetic materials such as polyester, nylon, or polycarbonate, can be a source of synthetic chemical contamination during their production, use, and disposal.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	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
CEDs000664	Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.	Fire suppression systems & agents	PubChem
CEDs000670	Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.	Fire suppression systems & agents	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
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
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	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
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

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	Phospho-2-dehydro-3-deoxyheptonate aldolase	C3TIE2	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.296 Low confidence Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.172 Low confidence Statistical Significance 0.0052 Supporting Reference Compounds 1 E-value 40.5594
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.158 Low confidence Statistical Significance 0.0044 Supporting Reference Compounds 1 E-value 34.1758
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.13 Low confidence Statistical Significance 0.0184 Supporting Reference Compounds 1 E-value 143.632
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.154 Low confidence Statistical Significance 0.974 Supporting Reference Compounds 89 E-value 7582.59
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.231 Low confidence Statistical Significance 0.9889 Supporting Reference Compounds 242 E-value 7698.74
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.231 Low confidence Statistical Significance 0.977 Supporting Reference Compounds 172 E-value 7606.02
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.126 Applicability Domain 0.136 Low confidence Statistical Significance 0.9825 Supporting Reference Compounds 127 E-value 7648.37
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.125 Low confidence Statistical Significance 0.3701 Supporting Reference Compounds 1 E-value 2881.36
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.136 Low confidence Statistical Significance 0.9886 Supporting Reference Compounds 197 E-value 7696.41
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.231 Low confidence Statistical Significance 0.9851 Supporting Reference Compounds 151 E-value 7668.85
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.231 Low confidence Statistical Significance 0.9911 Supporting Reference Compounds 193 E-value 7715.64
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.231 Low confidence Statistical Significance 0.9796 Supporting Reference Compounds 157 E-value 7626.03
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.231 Low confidence Statistical Significance 0.9853 Supporting Reference Compounds 165 E-value 7670.48
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.231 Low confidence Statistical Significance 0.9976 Supporting Reference Compounds 372 E-value 7766.08
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.188 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 406 E-value 7773.32
Click to view 3D structure	Suppressor of tumorigenicity 14 protein	Q9Y5Y6	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.143 Low confidence Statistical Significance 0.9481 Supporting Reference Compounds 74 E-value 7380.96
Click to view 3D structure	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.12 Applicability Domain 0.12 Low confidence Statistical Significance 0.0222 Supporting Reference Compounds 1 E-value 173.059
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.12 Applicability Domain 0.12 Low confidence Statistical Significance 0.0132 Supporting Reference Compounds 1 E-value 103.072
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.119 Applicability Domain 0.136 Low confidence Statistical Significance 0.9954 Supporting Reference Compounds 149 E-value 7748.88
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.136 Low confidence Statistical Significance 0.7545 Supporting Reference Compounds 15 E-value 5873.8
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.135 Low confidence Statistical Significance 0.9862 Supporting Reference Compounds 83 E-value 7677.41
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.136 Low confidence Statistical Significance 0.3545 Supporting Reference Compounds 21 E-value 2759.99
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.231 Low confidence Statistical Significance 0.9981 Supporting Reference Compounds 332 E-value 7770.29
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.125 Low confidence Statistical Significance 0.017 Supporting Reference Compounds 3 E-value 132.032