1-bromo-3-methylpent-1-yn-3-ol (CED0199170)

Record Information

Version

1.0

Creation Date

2026-08-23 15:38:35 UTC

Update Date

2026-08-23 15:38:35 UTC

SynCED ID

CED0199170

Secondary Accession Numbers

CHEM235278

Identification

Common Name

1-bromo-3-methylpent-1-yn-3-ol

Class

Small Molecule

Description

1-bromo-3-methylpent-1-yn-3-ol is an organic compound with the formula C6H9BrO and an average molecular weight of 177.04 g/mol. 1-bromo-3-methylpent-1-yn-3-ol belongs to the carbonyl compounds, a subclass of organooxygen 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 soap dispensers, as well as electrical and electronic equipment such as radio transmission systems, television systems, and magnets.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₉BrO

Average Molecular Mass

177.040 g/mol

Monoisotopic Mass

175.984 g/mol

CAS Registry Number

2028-52-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C6H9BrO/c1-3-6(2,8)4-5-7/h8H,3H2,1-2H3

InChI Key

KGKSTPKEAQNJJD-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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
397.0 Log mg/kg [220:710]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000527	Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.	Electrical & Electronic Equipment	Not Available
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	Not Available
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	Not Available
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	Not Available
CEDs000564	Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.	Household cleaning & consumer products	Not Available
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	Not Available
CEDs000595	Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.	Marine, shipping & aquaculture	Not Available
CEDs000622	Game Accessories?Game accessories, such as synthetic turf, athletic shoes, and other sports-related equipment, often incorporate various synthetic chemicals in their production.	Recreation & sports surfaces	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
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	Not Available
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	Not Available

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	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.176 Low confidence Statistical Significance 0.1348 Supporting Reference Compounds 22 E-value 1049.25
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.176 Low confidence Statistical Significance 0.0363 Supporting Reference Compounds 14 E-value 282.359
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.176 Low confidence Statistical Significance 0.0729 Supporting Reference Compounds 15 E-value 567.832
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.172 Low confidence Statistical Significance 0.9834 Supporting Reference Compounds 797 E-value 7655.77
Click to view 3D structure	RAC-beta serine/threonine-protein kinase	P31751	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.172 Low confidence Statistical Significance 0.9726 Supporting Reference Compounds 631 E-value 7571.38
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.184 Low confidence Statistical Significance 0.416 Supporting Reference Compounds 55 E-value 3238.29
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.268 Low confidence Statistical Significance 0.9804 Supporting Reference Compounds 779 E-value 7632.26
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.172 Low confidence Statistical Significance 0.9817 Supporting Reference Compounds 834 E-value 7642.54
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.268 Low confidence Statistical Significance 0.9784 Supporting Reference Compounds 715 E-value 7616.92
Click to view 3D structure	Ribosomal protein S6 kinase alpha-1	Q15418	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.172 Low confidence Statistical Significance 0.9449 Supporting Reference Compounds 192 E-value 7356.28
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.152 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 1 E-value 46.476
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.184 Low confidence Statistical Significance 0.0115 Supporting Reference Compounds 6 E-value 89.4488
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.167 Low confidence Statistical Significance 0.9869 Supporting Reference Compounds 620 E-value 7682.78
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.167 Low confidence Statistical Significance 0.9923 Supporting Reference Compounds 1157 E-value 7725.13
Click to view 3D structure	Histamine oxidase	Q59118	Arthrobacter globiformis	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.146 Low confidence Statistical Significance 0.0137 Supporting Reference Compounds 1 E-value 106.731
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.184 Low confidence Statistical Significance 0.3074 Supporting Reference Compounds 20 E-value 2392.77
Click to view 3D structure	5'-AMP-activated protein kinase catalytic subunit alpha-2	Q09137	Rat	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.145 Low confidence Statistical Significance 0.0757 Supporting Reference Compounds 1 E-value 589.396
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0296 Supporting Reference Compounds 1 E-value 230.2
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.158 Low confidence Statistical Significance 0.0189 Supporting Reference Compounds 4 E-value 146.824
Click to view 3D structure	Ribosomal protein S6 kinase alpha-5	O75582	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.149 Low confidence Statistical Significance 0.9873 Supporting Reference Compounds 389 E-value 7685.98
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.147 Low confidence Statistical Significance 0.0202 Supporting Reference Compounds 2 E-value 157.1
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.147 Low confidence Statistical Significance 0.7375 Supporting Reference Compounds 40 E-value 5741.61
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.136 Low confidence Statistical Significance 0.0325 Supporting Reference Compounds 1 E-value 252.932
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.14 Low confidence Statistical Significance 0.9722 Supporting Reference Compounds 146 E-value 7568.19
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.147 Low confidence Statistical Significance 0.9706 Supporting Reference Compounds 106 E-value 7555.97