[1,2-dibromo-2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dimethyl phosphate (CED0315594)

Record Information

Version

1.0

Creation Date

2026-09-01 16:22:46 UTC

Update Date

2026-09-01 16:22:46 UTC

SynCED ID

CED0315594

Secondary Accession Numbers

CHEM361539

Identification

Common Name

[1,2-dibromo-2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dimethyl phosphate

Class

Small Molecule

Description

[1,2-dibromo-2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dimethyl phosphate is a chemical compound with the formula C9H18Br2ClO5P. It has an average molecular weight of 432.47 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₈Br₂ClO₅P

Average Molecular Mass

Not Available

Monoisotopic Mass

429.895 g/mol

CAS Registry Number

64050-70-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)(C)OCC(C(OP(=O)(OC)OC)Br)(Cl)Br

InChI Identifier

InChI=1S/C9H18Br2ClO5P/c1-8(2,3)16-6-9(11,12)7(10)17-18(13,14-4)15-5/h7H,6H2,1-5H3

InChI Key

DEDSYEQZXYHPOQ-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
283.0 Log mg/kg [160:500]	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
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000579	Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.	Industrial manufacturing & chemical processing	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	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
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	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	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.196 Low confidence Statistical Significance 0.3472 Supporting Reference Compounds 46 E-value 2702.85
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.211 Low confidence Statistical Significance 0.436 Supporting Reference Compounds 55 E-value 3394.46
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.211 Low confidence Statistical Significance 0.1865 Supporting Reference Compounds 23 E-value 1451.65
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.211 Low confidence Statistical Significance 0.2904 Supporting Reference Compounds 25 E-value 2260.66
Click to view 3D structure	AP2-associated protein kinase 1	Q2M2I8	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.183 Low confidence Statistical Significance 0.8066 Supporting Reference Compounds 161 E-value 6279.55
Click to view 3D structure	AP2-associated protein kinase 1	Q3UHJ0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.183 Low confidence Statistical Significance 0.1884 Supporting Reference Compounds 14 E-value 1467.07
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.172 Low confidence Statistical Significance 0.0043 Supporting Reference Compounds 1 E-value 33.1638
Click to view 3D structure	Glutamyl endopeptidase	P0C1U8	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.092 Supporting Reference Compounds 1 E-value 716.135
Click to view 3D structure	BMP-2-inducible protein kinase	Q9NSY1	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.183 Low confidence Statistical Significance 0.825 Supporting Reference Compounds 148 E-value 6422.72
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.196 Low confidence Statistical Significance 0.5373 Supporting Reference Compounds 83 E-value 4183.07
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.174 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 2 E-value 27.0915
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.196 Low confidence Statistical Significance 0.3316 Supporting Reference Compounds 42 E-value 2581.64
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.191 Low confidence Statistical Significance 0.362 Supporting Reference Compounds 34 E-value 2818.14
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.191 Low confidence Statistical Significance 0.562 Supporting Reference Compounds 58 E-value 4375.52
Click to view 3D structure	MAP kinase-interacting serine/threonine-protein kinase 2	Q9HBH9	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.183 Low confidence Statistical Significance 0.9556 Supporting Reference Compounds 550 E-value 7439.19
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 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 1 E-value 90.1494
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.181 Low confidence Statistical Significance 0.9742 Supporting Reference Compounds 811 E-value 7584.07
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.182 Low confidence Statistical Significance 0.8733 Supporting Reference Compounds 407 E-value 6798.34
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.172 Low confidence Statistical Significance 0.7963 Supporting Reference Compounds 129 E-value 6199.13
Click to view 3D structure	Homeodomain-interacting protein kinase 4	Q8NE63	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.183 Low confidence Statistical Significance 0.957 Supporting Reference Compounds 478 E-value 7450.4
Click to view 3D structure	MAP kinase-interacting serine/threonine-protein kinase 1	Q9BUB5	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.183 Low confidence Statistical Significance 0.8789 Supporting Reference Compounds 142 E-value 6842.48
Click to view 3D structure	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.162 Low confidence Statistical Significance 4.00e-04 Supporting Reference Compounds 1 E-value 3.11397
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.164 Low confidence Statistical Significance 0.8558 Supporting Reference Compounds 141 E-value 6662.02
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.164 Low confidence Statistical Significance 0.2179 Supporting Reference Compounds 12 E-value 1696.33
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.211 Low confidence Statistical Significance 0.5531 Supporting Reference Compounds 35 E-value 4305.61