Bromethalin (CED0018688)

Record Information

Version

1.0

Creation Date

2026-03-27 01:42:33 UTC

Update Date

2026-08-19 08:13:47 UTC

SynCED ID

CED0018688

Secondary Accession Numbers

CHEM056990

Identification

Common Name

Bromethalin

Class

Small Molecule

Description

Bromethalin belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C14H7Br3F3N3O4. With an average molecular weight of 577.93 g/mol, Bromethalin is a heavy molecule.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₇Br₃F₃N₃O₄

Average Molecular Mass

577.934 g/mol

Monoisotopic Mass

574.794 g/mol

CAS Registry Number

63333-35-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN(C1=C(Br)C=C(Br)C=C1Br)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(F)(F)F

InChI Identifier

InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3

InChI Key

USMZPYXTVKAYST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Alkyldiarylamine
Trifluoromethylbenzene
Nitrobenzene
Tertiary aliphatic/aromatic amine
2-bromoaniline
Nitroaromatic compound
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Organic nitro compound
C-nitro compound
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organofluoride
Organonitrogen compound
Alkyl fluoride
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:81895 )
Pesticides (C18697 )

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
4.71 Log mg/kg [3:8.4]	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
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
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
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
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
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
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	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
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	Albumin	P02768	Humans	Known	Not Available
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.269 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 2 E-value 12.8451
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.31 Statistical Significance 0.0609 Supporting Reference Compounds 146 E-value 474.18
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.31 Statistical Significance 0.016 Supporting Reference Compounds 73 E-value 124.403
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.276 Low confidence Statistical Significance 0.0621 Supporting Reference Compounds 58 E-value 483.755
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.319 Statistical Significance 0.0054 Supporting Reference Compounds 15 E-value 42.1164
Click to view 3D structure	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.221 Low confidence Statistical Significance 0.0075 Supporting Reference Compounds 1 E-value 58.6205
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.232 Low confidence Statistical Significance 0.2305 Supporting Reference Compounds 205 E-value 1794.74
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.256 Low confidence Statistical Significance 0.1674 Supporting Reference Compounds 117 E-value 1303.2
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.234 Low confidence Statistical Significance 0.4142 Supporting Reference Compounds 425 E-value 3224.67
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.213 Low confidence Statistical Significance 0.007 Supporting Reference Compounds 1 E-value 54.8059
Click to view 3D structure	Phosphoethanolamine/phosphocholine phosphatase	Q8TCT1	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.3 Statistical Significance 0.0126 Supporting Reference Compounds 24 E-value 97.9343
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.212 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.2584
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.268 Low confidence Statistical Significance 0.3936 Supporting Reference Compounds 296 E-value 3063.83
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.224 Low confidence Statistical Significance 0.4653 Supporting Reference Compounds 472 E-value 3622.4
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.219 Low confidence Statistical Significance 0.519 Supporting Reference Compounds 406 E-value 4040.06
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.219 Low confidence Statistical Significance 0.3777 Supporting Reference Compounds 234 E-value 2940.68
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.219 Low confidence Statistical Significance 0.3859 Supporting Reference Compounds 343 E-value 3004.51
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.254 Low confidence Statistical Significance 0.5978 Supporting Reference Compounds 487 E-value 4654.14
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.25 Low confidence Statistical Significance 0.6265 Supporting Reference Compounds 536 E-value 4877.18
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.319 Statistical Significance 0.0751 Supporting Reference Compounds 55 E-value 584.336
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.234 Low confidence Statistical Significance 0.8286 Supporting Reference Compounds 1274 E-value 6450.27
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.211 Low confidence Statistical Significance 0.4762 Supporting Reference Compounds 407 E-value 3707.34
Click to view 3D structure	High affinity choline transporter 1	Q9GZV3	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.256 Low confidence Statistical Significance 0.1875 Supporting Reference Compounds 75 E-value 1459.36
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.232 Low confidence Statistical Significance 0.3898 Supporting Reference Compounds 166 E-value 3034.8