1,3-dichlorobenzene (CED0012585)

Record Information
Version1.0
Creation Date2016-10-28 19:04:31 UTC
Update Date2026-03-27 00:42:40 UTC
Accession NumberCHEM046185
Identification
Common Name1,3-dichlorobenzene
ClassSmall Molecule
Description
1,3-dichlorobenzene (C6H4Cl2) is an organic compound with an average molecular weight of 147.00 g/mol. 1,3-dichlorobenzene belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. The compound is found in or released from 20 recorded sources. These include aquatic systems and sediments such as seawater, freshwater, surface water, and groundwater. It is also identified in drinking water and water supply sources, specifically bottled water, tap water, desalinated water, and drinking water. In the sector of wastewater, sanitation and biosolids, it appears in wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additional sources include agriculture and land management via irrigation water, marine, shipping and aquaculture through bilge water and ballast water, and appliances, HVAC and refrigerants such as water heaters and water coolers, along with three more sectors. Exposure to 1,3-dichlorobenzene occurs through oral, inhalation, and touch routes. Regarding its presence in plastics, 1,3-dichlorobenzene is present in polyethylene terephthalate and polystyrene. It has not been detected in polypropylene, while results for superabsorbent polymer remain inconclusive.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
m-Phenylene dichlorideChEBI
Meta-dichlorobenzeneChEBI
MetadichlorobenzeneChEBI
1,3-DichlorobenzeneHMDB
m-DichlorobenzeneChEBI
Chemical FormulaC6H4Cl2
Average Molecular Mass147.002 g/mol
Monoisotopic Mass145.969 g/mol
CAS Registry Number541-73-1
IUPAC Name1,3-dichlorobenzene
Traditional Name3-dichlorobenzene
SMILESClC1=CC(Cl)=CC=C1
InChI IdentifierInChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
InChI KeyZPQOPVIELGIULI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.13 g/LALOGPS
logP3.45ALOGPS
logP3.18ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability13.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-01ot-1911110000-f6260abecf7b329b06c4Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-7900000000-e1d7f62522ad8abfbc9eNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-1900000000-1207145e8dd1dbd6ef68Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-2900000000-2281bf748000d702c707Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-01ot-1911110000-f6260abecf7b329b06c4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0002-2900000000-a3ed59e8b50943bb1a99Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0900000000-b53c01a205ef67a09ee6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-981c08953feda7b094e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-981c08953feda7b094e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1900000000-02f1e39ad7a96a59470fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-6e3ba38a82febd07ba41Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-6e3ba38a82febd07ba41Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-3900000000-29f04df89a8c0025da23Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-a9d440f8a98d9647aefbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-a9d440f8a98d9647aefbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-d0500c4431b70d46583fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-49a9c8d124e4edc0341aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-49a9c8d124e4edc0341aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1900000000-9e0fb848fd0b53c8ecd4Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
264.0Log mg/kg[150:470]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureTubulin alpha 4aC5ISA2Ovis ariesPredicted (SEA)6.69503
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)262.897
5-hydroxytryptamine receptor 3A structureClick to view 3D structure5-hydroxytryptamine receptor 3AP46098HumansPredicted (SEA)96.533
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)18.2167
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)286.485
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)529.842
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)471.066
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)369.784
Click to view 3D structureMetabotropic glutamate receptor 5P31424Rattus norvegicusPredicted (SEA)32.7745
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)524.937
Click to view 3D structurePeptidyl-prolyl cis-trans isomerase AP10111Rattus norvegicusPredicted (SEA)22.9655
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)370.484
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)686.007
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)96.7666
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)1156.53
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)569.545
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)352.657
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)413.224
Click to view 3D structure5-hydroxytryptamine receptor 7P32305Rattus norvegicusPredicted (SEA)161.537
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)365.346
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)525.404
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)934.113
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)352.891
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)752.491
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)2231.7
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0059855
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDichlorobenzene
Chemspider ID13857694
ChEBI ID36693
PubChem Compound ID10943
Kegg Compound IDC19397
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1352205
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22283148
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3952733
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=4035682
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6470924