(2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether (CED0028091)

Record Information

Version

1.0

Creation Date

2016-05-19 02:45:23 UTC

Update Date

2026-08-25 18:30:59 UTC

SynCED ID

CED0028091

Secondary Accession Numbers

CHEM008396

Identification

Common Name

(2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether

Class

Small Molecule

Description

(2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether belongs to the phenol ethers, a class of benzenoids within the organic compounds. With an average molecular weight of 530.67 g/mol, (2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether is a heavy molecule. Its chemical formula is C9H7Br5O.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₇Br₅O

Average Molecular Mass

530.674 g/mol

Monoisotopic Mass

525.641 g/mol

CAS Registry Number

35109-60-5

IUPAC Name

1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene

Traditional Name

1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene

SMILES

BrCC(Br)COC1=C(Br)C=C(Br)C=C1Br

InChI Identifier

InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2

InChI Key

QXWYPAKUEHGJSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Ether
Organohalogen compound
Organobromide
Organooxygen compound
Hydrocarbon derivative
Alkyl halide
Alkyl bromide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00026 g/L	ALOGPS
logP	5.72	ALOGPS
logP	5.88	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.71 m³·mol⁻¹	ChemAxon
Polarizability	32.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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-0202090000-a1f55edb322ed24ac133	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-0603190000-c2ba24b96b2704f6d7d4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0032-0946000000-00e7b6e3a7326b3a21ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-0008190000-3896a1e5c8370823b07e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0009110000-8d3695486a8bbbe033ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0009100000-0396c5d8f7689d73e9eb	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
622.0 Log mg/kg [350:1100]	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
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	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	Unconventional myosin-Va	Q02440	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	Myosin light chain kinase 2, skeletal/cardiac muscle	P07313	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.208 Low confidence Statistical Significance 0.8101 Supporting Reference Compounds 955 E-value 6306.95
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.205 Low confidence Statistical Significance 0.5138 Supporting Reference Compounds 185 E-value 3999.74
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.208 Low confidence Statistical Significance 0.6761 Supporting Reference Compounds 380 E-value 5263.31
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.229 Low confidence Statistical Significance 0.8875 Supporting Reference Compounds 593 E-value 6909.27
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.265 Low confidence Statistical Significance 0.7065 Supporting Reference Compounds 146 E-value 5499.81
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.209 Low confidence Statistical Significance 0.3172 Supporting Reference Compounds 40 E-value 2469.69
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.265 Low confidence Statistical Significance 0.4742 Supporting Reference Compounds 37 E-value 3691.3
Click to view 3D structure	Thyroid hormone receptor alpha	P10827	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.265 Low confidence Statistical Significance 0.3546 Supporting Reference Compounds 27 E-value 2760.61
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.225 Low confidence Statistical Significance 0.9686 Supporting Reference Compounds 686 E-value 7540.32
Click to view 3D structure	Phenylalanine--tRNA ligase alpha subunit	Q97S36	Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.0183 Supporting Reference Compounds 1 E-value 142.464
Click to view 3D structure	Phenylalanine--tRNA ligase alpha subunit	P43819	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.0183 Supporting Reference Compounds 1 E-value 142.464
Click to view 3D structure	15-cis-phytoene desaturase	P26294	Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.223 Supporting Reference Compounds 1 E-value 1736.27
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.196 Low confidence Statistical Significance 0.885 Supporting Reference Compounds 472 E-value 6889.89
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.205 Low confidence Statistical Significance 0.9328 Supporting Reference Compounds 541 E-value 7262.09
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.196 Low confidence Statistical Significance 0.8594 Supporting Reference Compounds 372 E-value 6690.05
Click to view 3D structure	Segment polarity protein dishevelled homolog DVL-1	O14640	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0478 Supporting Reference Compounds 1 E-value 371.886
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.229 Low confidence Statistical Significance 0.9886 Supporting Reference Compounds 1130 E-value 7696.41
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.186 Low confidence Statistical Significance 0.9773 Supporting Reference Compounds 823 E-value 7608.28
Click to view 3D structure	Phenylalanine--tRNA ligase alpha subunit	P68849	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.169 Low confidence Statistical Significance 0.0346 Supporting Reference Compounds 2 E-value 269.748
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.182 Low confidence Statistical Significance 0.8799 Supporting Reference Compounds 166 E-value 6849.72
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.196 Low confidence Statistical Significance 0.8734 Supporting Reference Compounds 332 E-value 6799.51
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.182 Low confidence Statistical Significance 0.9341 Supporting Reference Compounds 400 E-value 7271.58
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P16050	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.275 Low confidence Statistical Significance 0.41 Supporting Reference Compounds 46 E-value 3191.66