2-Bromo-6-chloro-4-nitroaniline (CED0184927)

Record Information
Version1.0
Creation Date2026-04-04 18:04:45 UTC
Update Date2026-08-23 09:36:26 UTC
SynCED IDCED0184927
Secondary Accession Numbers
  • CHEM077285
Identification
Common Name2-Bromo-6-chloro-4-nitroaniline
ClassSmall Molecule
Description
2-Bromo-6-chloro-4-nitroaniline (C6H4Br1Cl1N2O2) is a compound with an average molecular weight of 251.46 g/mol. 2-Bromo-6-chloro-4-nitroaniline belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance is present in polyethylene terephthalate plastics. It has been identified in or released from one recorded source: building and construction floors.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H4Br1Cl1N2O2
Average Molecular Mass251.460 g/mol
Monoisotopic Mass249.914 g/mol
CAS Registry Number99-29-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNC1=C(Br)C=C(C=C1Cl)[N+]([O-])=O
InChI IdentifierInChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
InChI KeyGLUCALKKMFBJEB-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2396.0 Log mg/kg [1300:4300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionPubChem
CEDs000633Azo 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 & furnishingsPubChem
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsPubChem
CEDs000659Transfer 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 & furnishingsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.343
Statistical Significance
0.0363
Supporting Reference Compounds
472
E-value
282.826
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.343
Statistical Significance
0.0177
Supporting Reference Compounds
165
E-value
137.715
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.294 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.4318
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.324
Statistical Significance
0.0408
Supporting Reference Compounds
372
E-value
317.703
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.324
Statistical Significance
0.0444
Supporting Reference Compounds
407
E-value
345.495
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.324
Statistical Significance
0.012
Supporting Reference Compounds
64
E-value
93.3412
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.286 Low confidence
Statistical Significance
1.40e-04
Supporting Reference Compounds
1
E-value
1.08989
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.279 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
12.0666
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.324
Statistical Significance
0.0572
Supporting Reference Compounds
332
E-value
445.609
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.324
Statistical Significance
0.0113
Supporting Reference Compounds
46
E-value
88.281
Beta-carbonic anhydrase 1 structureClick to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.324
Statistical Significance
0.0113
Supporting Reference Compounds
55
E-value
87.7361
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.324
Statistical Significance
0.0232
Supporting Reference Compounds
157
E-value
180.454
Click to view 3D structureAstrosclerin-3A6YCJ1Astrosclera willeyanaPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.324
Statistical Significance
0.0071
Supporting Reference Compounds
44
E-value
55.0394
NH(3)-dependent NAD(+) synthetase structureClick to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0042
Supporting Reference Compounds
1
E-value
32.9302
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.324
Statistical Significance
0.0355
Supporting Reference Compounds
172
E-value
276.443
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0488
Supporting Reference Compounds
242
E-value
380.06
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0072
Supporting Reference Compounds
40
E-value
55.8957
Click to view 3D structureCarbonic anhydraseO24855Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0075
Supporting Reference Compounds
38
E-value
58.6983
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0073
Supporting Reference Compounds
35
E-value
56.6742
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.007
Supporting Reference Compounds
43
E-value
54.4166
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0127
Supporting Reference Compounds
60
E-value
98.9464
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0262
Supporting Reference Compounds
151
E-value
203.965
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseP53615Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0064
Supporting Reference Compounds
34
E-value
50.1349
Carbonic anhydrase, alpha family structureClick to view 3D structureCarbonic anhydrase, alpha familyQ31FD6Thiomicrospira crunogenaPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0072
Supporting Reference Compounds
41
E-value
55.8957
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.324
Statistical Significance
0.0154
Supporting Reference Compounds
68
E-value
120.199
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available