2-butene-1,4-diyl bis(bromoacetate) (CED0090910)

Record Information

Version

1.0

Creation Date

2016-06-03 10:57:41 UTC

Update Date

2026-03-26 20:37:02 UTC

SynCED ID

CED0090910

Secondary Accession Numbers

CHEM043480

Identification

Common Name

2-butene-1,4-diyl bis(bromoacetate)

Class

Small Molecule

Description

2-butene-1,4-diyl bis(bromoacetate) belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C8H10Br2O4 and an average molecular weight of 329.97 g/mol. It is further classified under the superclass of organic acids and derivatives.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
But-2-ene-1,4-diyl bis(bromoacetate)	MeSH
Bis(1,4-bromoacetoxy)-2-butene	MeSH
1,4-Bis(bromoacetoxy)-2-butene, (Z)-isomer	MeSH
1,4-Bis(bromoacetoxy)-2-butene	MeSH
(2Z)-4-[(2-Bromoacetyl)oxy]but-2-en-1-yl 2-bromoacetic acid	Generator

Chemical Formula

C₈H₁₀Br₂O₄

Average Molecular Mass

329.972 g/mol

Monoisotopic Mass

327.895 g/mol

CAS Registry Number

20679-58-7

IUPAC Name

(2Z)-4-[(2-bromoacetyl)oxy]but-2-en-1-yl 2-bromoacetate

Traditional Name

(2Z)-4-[(2-bromoacetyl)oxy]but-2-en-1-yl bromoacetate

SMILES

[H]\C(COC(=O)CBr)=C(/[H])COC(=O)CBr

InChI Identifier

InChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2/b2-1-

InChI Key

SIHKVAXULDBIIY-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid derivative
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl bromide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.17 g/L	ALOGPS
logP	2.55	ALOGPS
logP	1.65	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.65 m³·mol⁻¹	ChemAxon
Polarizability	23.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00bc-1907000000-b29635871f5f0019a43e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2901000000-31da74e018ada4a08af0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fkc-7900000000-0b97e8e79068d1193a4a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004r-0729000000-185cc9833ec98786afd1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0900000000-4ce5f36936e1244e9a05	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-a6498d9a5ff6c2a3a21e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
247.0 Log mg/kg [140:440]	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
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	PubChem
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	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
CEDs000597	Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	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
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	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
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
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	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	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.182 Low confidence Statistical Significance 0.7042 Supporting Reference Compounds 98 E-value 5482.14
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.189 Low confidence Statistical Significance 0.045 Supporting Reference Compounds 9 E-value 350.633
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.171 Low confidence Statistical Significance 0.8708 Supporting Reference Compounds 242 E-value 6779.27
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.1204
Click to view 3D structure	Histidine biosynthesis bifunctional protein HisB	P06987	Escherichia coli O26:H11 str. CFSAN001629	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 1 E-value 21.4085
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 0.0047 Supporting Reference Compounds 1 E-value 36.9005
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 8.60e-04 Supporting Reference Compounds 1 E-value 6.69503
Click to view 3D structure	Phospho-2-dehydro-3-deoxyheptonate aldolase	C3TIE2	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.184 Low confidence Statistical Significance 9.40e-04 Supporting Reference Compounds 1 E-value 7.31783
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.189 Low confidence Statistical Significance 0.0857 Supporting Reference Compounds 21 E-value 666.856
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.175 Low confidence Statistical Significance 0.0352 Supporting Reference Compounds 1 E-value 273.874
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.194 Low confidence Statistical Significance 0.9178 Supporting Reference Compounds 385 E-value 7145.08
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.194 Low confidence Statistical Significance 0.8856 Supporting Reference Compounds 310 E-value 6894.09
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.2 Low confidence Statistical Significance 0.627 Supporting Reference Compounds 102 E-value 4880.99
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.189 Low confidence Statistical Significance 0.2995 Supporting Reference Compounds 31 E-value 2331.43
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.189 Low confidence Statistical Significance 0.2423 Supporting Reference Compounds 30 E-value 1886.13
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.194 Low confidence Statistical Significance 0.931 Supporting Reference Compounds 373 E-value 7247.45
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.194 Low confidence Statistical Significance 0.888 Supporting Reference Compounds 266 E-value 6913.09
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.2 Low confidence Statistical Significance 0.5326 Supporting Reference Compounds 83 E-value 4146.02
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.194 Low confidence Statistical Significance 0.9245 Supporting Reference Compounds 297 E-value 7197.39
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.182 Low confidence Statistical Significance 0.7111 Supporting Reference Compounds 172 E-value 5536.09
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.171 Low confidence Statistical Significance 0.8625 Supporting Reference Compounds 192 E-value 6714.88
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.171 Low confidence Statistical Significance 0.785 Supporting Reference Compounds 127 E-value 6110.93
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.171 Low confidence Statistical Significance 0.743 Supporting Reference Compounds 89 E-value 5783.89
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.188 Low confidence Statistical Significance 0.383 Supporting Reference Compounds 40 E-value 2981.7
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.171 Low confidence Statistical Significance 0.9061 Supporting Reference Compounds 372 E-value 7054.07