p-Chlorophenyl isocyanate (CED0018726)

Record Information
Version1.0
Creation Date2016-05-19 01:35:04 UTC
Update Date2026-08-24 01:07:20 UTC
Accession NumberCHEM004113
Identification
Common Namep-Chlorophenyl isocyanate
ClassSmall Molecule
Description
p-Chlorophenyl isocyanate is an organic compound with the chemical formula C7H4ClNO and an average molecular weight of 153.57 g/mol. p-Chlorophenyl isocyanate belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 25 recorded sources. Within the electrical and electronic equipment sector, it is associated with colour television systems, video games, electrodes, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials. It is found in drinking water and water supply systems, including tap water, bottled water, desalinated water, and general drinking water. In aquatic systems and sediments, the compound is present in seawater, freshwater, surface water, and groundwater. It is also detected in wastewater, sanitation, and biosolids, specifically in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additional sources include marine, shipping, and aquaculture sectors, such as bilge water and ballast water, as well as appliances, HVAC, and refrigerants, including water heaters and water coolers, among four other sectors. Recorded exposure routes for p-chlorophenyl isocyanate include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
4-Chlorophenyl isocyanic acidGenerator
p-Chlorophenyl isocyanateMeSH
Chlorophenyl isocyanateMeSH
Chemical FormulaC7H4ClNO
Average Molecular Mass153.570 g/mol
Monoisotopic Mass152.998 g/mol
CAS Registry Number104-12-1
IUPAC Name1-chloro-4-isocyanatobenzene
Traditional Name1-chloro-4-isocyanatobenzene
SMILESClC1=CC=C(C=C1)N=C=O
InChI IdentifierInChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChI KeyADAKRBAJFHTIEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Isocyanate
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • 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 Solubility0.18 g/LALOGPS
logP2.05ALOGPS
logP2.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.93 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-fb46fc146e294c14d46eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-fb46fc146e294c14d46eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-2900000000-bf3b611ad8875507809bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-09502bcb9b745881bcd5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-a0ccd5d2dec836631d8aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-4900000000-667aa81c63220b890e15Not 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
968.0Log mg/kg[540:1700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & 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
509Colour Television SystemsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Superoxide dismutase [Cu-Zn] structureClick to view 3D structureSuperoxide dismutase [Cu-Zn]P00441HumansPredicted (SEA)7.23998
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)2827.41
UDP-N-acetylenolpyruvoylglucosamine reductase structureClick to view 3D structureUDP-N-acetylenolpyruvoylglucosamine reductaseP08373Escherichia coli (strain K12)Predicted (SEA)19.4623
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)3428.95
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)5.68299
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)3395.94
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)2487.83
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)4169.06
Mitogen-activated protein kinase kinase kinase kinase 4 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase kinase 4O95819HumansPredicted (SEA)5160.0
Lymphotoxin-alpha structureClick to view 3D structureLymphotoxin-alphaP01374HumansPredicted (SEA)1.94623
STE20-like serine/threonine-protein kinase structureClick to view 3D structureSTE20-like serine/threonine-protein kinaseQ9H2G2HumansPredicted (SEA)4767.56
Lymphokine-activated killer T-cell-originated protein kinase structureClick to view 3D structureLymphokine-activated killer T-cell-originated protein kinaseQ96KB5HumansPredicted (SEA)4139.24
Click to view 3D structureSerine/threonine-protein kinase TAO1Q7L7X3HumansPredicted (SEA)5082.7
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)3572.03
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)2312.04
Phospholipase A and acyltransferase 4 structureClick to view 3D structurePhospholipase A and acyltransferase 4Q9UL19HumansPredicted (SEA)290.066
Click to view 3D structurePhospholipase A and acyltransferase 5Q96KN8HumansPredicted (SEA)290.066
Phospholipase A and acyltransferase 3 structureClick to view 3D structurePhospholipase A and acyltransferase 3P53816HumansPredicted (SEA)290.066
Phospholipase A and acyltransferase 2 structureClick to view 3D structurePhospholipase A and acyltransferase 2Q9NWW9HumansPredicted (SEA)290.066
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)3367.13
Click to view 3D structurePhotosystem II protein D1P06402Marchantia polymorphaPredicted (SEA)161.693
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)3643.27
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)6641.01
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)6268.96
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)1368.67
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 ID7693
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References