2-Bromo-4,6-dinitroaniline (CED0030382)

Record Information

Version

1.0

Creation Date

2016-05-22 03:50:55 UTC

Update Date

2026-08-23 09:49:39 UTC

SynCED ID

CED0030382

Secondary Accession Numbers

CHEM016994

Identification

Common Name

2-Bromo-4,6-dinitroaniline

Class

Small Molecule

Description

2-Bromo-4,6-dinitroaniline is an organic compound with the formula C6H4BrN3O4 and an average molecular weight of 262.02 g/mol. 2-Bromo-4,6-dinitroaniline belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This compound has been identified in or released from one recorded source: electrical and electronic equipment, specifically discharge lamps.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₄BrN₃O₄

Average Molecular Mass

262.019 g/mol

Monoisotopic Mass

260.939 g/mol

CAS Registry Number

1817-73-8

IUPAC Name

2-bromo-4,6-dinitroaniline

Traditional Name

2-bromo-4,6-dinitroaniline

SMILES

NC1=C(Br)C=C(C=C1N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

InChI Key

KWMDHCLJYMVBNS-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

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	2.19	ALOGPS
logP	2.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.03 m³·mol⁻¹	ChemAxon
Polarizability	18.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-03di-0090000000-84fafb52ad2e395108d4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-0090000000-3ca295337cb6bb99a5cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f80-0790000000-7cab529b2a726502e24f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-c9cff091ba500ee5cde0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-40ba1392221a8a2fca2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zmi-1290000000-5877da227160c8fead67	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
259.0 Log mg/kg [150:460]	Rat	LD50	oral	predicted	Not Available	Not Available
1125.0 mg/kg-day	Rat	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
1125.0 mg/kg-day	Rat	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD

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
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	PubChem
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	Textiles, leather & furnishings	PubChem
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
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
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	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
CEDs03203	Textile	Textiles, leather & furnishings	PMC10352158
CEDs03231	Clothes	Textiles, leather & furnishings	PMC13327236

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	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.405 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
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 0.329 Applicability Domain 0.378 Statistical Significance 2.00e-05 Supporting Reference Compounds 2 E-value 0.155698
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.313 Statistical Significance 7.70e-04 Supporting Reference Compounds 1 E-value 5.99439
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.364 Statistical Significance 0.0368 Supporting Reference Compounds 472 E-value 286.485
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.293 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.40772
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.469 Statistical Significance 9.30e-04 Supporting Reference Compounds 15 E-value 7.23998
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.344 Statistical Significance 0.0532 Supporting Reference Compounds 407 E-value 414.547
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.364 Statistical Significance 0.024 Supporting Reference Compounds 165 E-value 186.994
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.366 Statistical Significance 0.0055 Supporting Reference Compounds 58 E-value 42.5835
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.344 Statistical Significance 0.055 Supporting Reference Compounds 372 E-value 427.937
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.344 Statistical Significance 0.0155 Supporting Reference Compounds 64 E-value 120.9
Click to view 3D structure	Modulator of drug activity A	Q8X6S1	Escherichia coli O157:H7	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.279 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 2 E-value 0.700643
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.317 Statistical Significance 0.0381 Supporting Reference Compounds 205 E-value 296.294
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.314 Statistical Significance 0.0866 Supporting Reference Compounds 332 E-value 674.486
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.314 Statistical Significance 0.015 Supporting Reference Compounds 46 E-value 116.93
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.314 Statistical Significance 0.0158 Supporting Reference Compounds 55 E-value 123.002
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.314 Statistical Significance 0.0342 Supporting Reference Compounds 157 E-value 266.167
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.314 Statistical Significance 0.0183 Supporting Reference Compounds 70 E-value 142.231
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.469 Statistical Significance 0.0118 Supporting Reference Compounds 55 E-value 91.7064
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.289 Low confidence Statistical Significance 0.0844 Supporting Reference Compounds 343 E-value 657.359
Click to view 3D structure	Phosphoethanolamine/phosphocholine phosphatase	Q8TCT1	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.37 Statistical Significance 0.0011 Supporting Reference Compounds 24 E-value 8.95266
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.314 Statistical Significance 0.0556 Supporting Reference Compounds 172 E-value 432.997
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.314 Statistical Significance 0.0192 Supporting Reference Compounds 60 E-value 149.782
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.314 Statistical Significance 0.0233 Supporting Reference Compounds 68 E-value 181.544
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.314 Statistical Significance 0.0541 Supporting Reference Compounds 193 E-value 421.32