(1r,3r)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CED0052861)

Record Information

Version

1.0

Creation Date

2026-08-24 10:26:33 UTC

Update Date

2026-08-24 10:26:33 UTC

SynCED ID

CED0052861

Secondary Accession Numbers

CHEM247911

Identification

Common Name

(1r,3r)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

Class

Small Molecule

Description

(1r,3r)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid belongs to the cyclopropanecarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid has the chemical formula C8H10Br2O2 and an average molecular weight of 297.97 g/mol. It is associated with one recorded source, specifically building and construction materials such as tents or canopies.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₀Br₂O₂

Average Molecular Mass

297.970 g/mol

Monoisotopic Mass

295.905 g/mol

CAS Registry Number

53179-78-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1

InChI Key

MDIQXIJPQWLFSD-NJGYIYPDSA-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
919.0 Log mg/kg [520:1600]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000503	Tents Or Canopies?Tents and canopies used in various applications can be a source of synthetic chemical contamination primarily due to the materials from which they are made.	Building & Construction	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
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	Not Available
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	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	CD81 antigen	P60033	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Fumarate hydratase, mitochondrial	P10173	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.207 Low confidence Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Dipeptidase 1	P22412	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 6.90e-04 Supporting Reference Compounds 1 E-value 5.3716
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.195 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 1 E-value 20.3186
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.209 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 22 E-value 8.71911
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.205 Low confidence Statistical Significance 0.3175 Supporting Reference Compounds 53 E-value 2471.79
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.205 Low confidence Statistical Significance 0.1809 Supporting Reference Compounds 39 E-value 1408.53
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.195 Low confidence Statistical Significance 0.4472 Supporting Reference Compounds 85 E-value 3481.73
Click to view 3D structure	Metallo-beta-lactamase VIM-2	D1MEN9	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.184 Low confidence Statistical Significance 8.00e-04 Supporting Reference Compounds 1 E-value 6.22794
Click to view 3D structure	Metabotropic glutamate receptor 3	Q14832	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.195 Low confidence Statistical Significance 0.2547 Supporting Reference Compounds 40 E-value 1982.51
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.196 Low confidence Statistical Significance 0.0852 Supporting Reference Compounds 35 E-value 663.198
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.195 Low confidence Statistical Significance 0.3366 Supporting Reference Compounds 39 E-value 2620.56
Click to view 3D structure	Metabotropic glutamate receptor 8	O00222	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.2 Low confidence Statistical Significance 0.3374 Supporting Reference Compounds 48 E-value 2626.94
Click to view 3D structure	Beta-lactamase	P05364	Enterobacter cloacae	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.209 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 22 E-value 37.1341
Click to view 3D structure	Abscisic acid 8'-hydroxylase 3	Q9FH76	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.173 Low confidence Statistical Significance 9.20e-04 Supporting Reference Compounds 1 E-value 7.16213
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.205 Low confidence Statistical Significance 0.1315 Supporting Reference Compounds 24 E-value 1023.87
Click to view 3D structure	Beta-lactamase bla(BEL1)	Q3SAW3	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.209 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Beta-lactamase	A8RR46	Bacillus clausii	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.209 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Beta-lactamase	D2SSQ3	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.209 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Beta-lactamase SCO-1	A1E3K9	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.209 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.5995
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.2 Low confidence Statistical Significance 0.2608 Supporting Reference Compounds 28 E-value 2030.7