Benzene, 2,4-dichloro-1-nitro- (CED0171203)

Record Information
Version1.0
Creation Date2016-05-19 05:01:46 UTC
Update Date2026-08-23 09:03:30 UTC
SynCED IDCED0171203
Secondary Accession Numbers
  • CHEM015746
Identification
Common NameBenzene, 2,4-dichloro-1-nitro-
ClassSmall Molecule
Description
Benzene, 2,4-dichloro-1-nitro- (C6H3Cl2NO2) is an organic compound with an average molecular weight of 192.00 g/mol. Benzene, 2,4-dichloro-1-nitro- belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. The compound is found in or released from 20 recorded sources. Within drinking water and water supply, it is present in tap water, bottled water, desalinated water, and drinking water. It occurs in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the sectors of wastewater, sanitation, and biosolids, it is identified in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. It is also found in marine, shipping, and aquaculture sources such as bilge water and ballast water, as well as in irrigation water used for agriculture and land management. Three more sectors have also recorded the presence of this compound. Recorded exposure routes for Benzene, 2,4-dichloro-1-nitro- include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2,4-Dichloro-1-nitrobenzeneMeSH
2,4-DichloronitrobenzeneMeSH
Chemical FormulaC6H3Cl2NO2
Average Molecular Mass192.000 g/mol
Monoisotopic Mass190.954 g/mol
CAS Registry Number611-06-3
IUPAC Name2,4-dichloro-1-nitrobenzene
Traditional Name2,4-dichloronitrobenzene
SMILESClC1=CC(Cl)=C(C=C1)N(=O)=O
InChI IdentifierInChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
InChI KeyQUIMTLZDMCNYGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • 1,3-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP3.07ALOGPS
logP3.12ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.99 m³·mol⁻¹ChemAxon
Polarizability15.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-8e6e0ca41006ae734e13Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-1b455ce0d18c196ffe8eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01qc-1900000000-7338dfe6355a84eeb573Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-67b0efcd1cd22f5a3c58Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-2ee16123731ac0208b5cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03g0-2900000000-1388e15eb26f5a067f87Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
240.0 Log mg/kg [140:430]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.Wastewater, sanitation & biosolidsNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Protoporphyrinogen oxidase, mitochondrial structureClick to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.32
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
Subtilisin Carlsberg structureClick to view 3D structureSubtilisin CarlsbergP00780Bacillus licheniformisPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.355
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.31
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.439
Statistical Significance
0.0048
Supporting Reference Compounds
117
E-value
37.1341
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.324
Statistical Significance
9.00e-05
Supporting Reference Compounds
2
E-value
0.700643
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.372
Statistical Significance
0.1491
Supporting Reference Compounds
1022
E-value
1160.65
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2103
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.439
Statistical Significance
0.0066
Supporting Reference Compounds
125
E-value
51.3805
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.324
Statistical Significance
0.0054
Supporting Reference Compounds
55
E-value
42.1164
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.321
Statistical Significance
0.0161
Supporting Reference Compounds
205
E-value
125.571
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.324
Statistical Significance
0.0012
Supporting Reference Compounds
15
E-value
9.03051
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.282 Low confidence
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.372
Statistical Significance
0.009
Supporting Reference Compounds
117
E-value
70.4535
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.1828
Supporting Reference Compounds
1010
E-value
1422.93
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.213
Supporting Reference Compounds
1157
E-value
1658.19
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.2433
Supporting Reference Compounds
1660
E-value
1893.84
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.1616
Supporting Reference Compounds
754
E-value
1258.43
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.1603
Supporting Reference Compounds
807
E-value
1248.08
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.1563
Supporting Reference Compounds
797
E-value
1217.02
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.1529
Supporting Reference Compounds
763
E-value
1190.31
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.1432
Supporting Reference Compounds
715
E-value
1115.11
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.372
Statistical Significance
0.0196
Supporting Reference Compounds
126
E-value
152.818
Enoyl-acyl carrier reductase structureClick to view 3D structureEnoyl-acyl carrier reductaseQ6UCJ9Toxoplasma gondiiPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.4
Statistical Significance
2.30e-04
Supporting Reference Compounds
7
E-value
1.79053
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0086
Supporting Reference Compounds
58
E-value
66.6389
Click to view 3D structureCalpain-2 catalytic subunitP43367Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.347
Statistical Significance
0.0089
Supporting Reference Compounds
63
E-value
69.4415
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11899
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available