p-Chlorophenyl isocyanate (CED0018726)

Record Information

Version

1.0

Creation Date

2016-05-19 01:35:04 UTC

Update Date

2026-08-24 01:07:20 UTC

SynCED ID

CED0018726

Secondary Accession Numbers

CHEM004113

Identification

Common Name

p-Chlorophenyl isocyanate

Class

Small 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

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Chlorophenyl isocyanic acid	Generator
p-Chlorophenyl isocyanate	MeSH
Chlorophenyl isocyanate	MeSH

Chemical Formula

C₇H₄ClNO

Average Molecular Mass

153.570 g/mol

Monoisotopic Mass

152.998 g/mol

CAS Registry Number

104-12-1

IUPAC Name

1-chloro-4-isocyanatobenzene

Traditional Name

1-chloro-4-isocyanatobenzene

SMILES

ClC1=CC=C(C=C1)N=C=O

InChI Identifier

InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChI Key

ADAKRBAJFHTIEW-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.18 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.49	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.93 m³·mol⁻¹	ChemAxon
Polarizability	13.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-fb46fc146e294c14d46e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-fb46fc146e294c14d46e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2900000000-bf3b611ad8875507809b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-09502bcb9b745881bcd5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-a0ccd5d2dec836631d8a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4900000000-667aa81c63220b890e15	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
968.0 Log mg/kg [540:1700]	Rat	LD50	oral	predicted	Not Available	Not Available

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
CEDs000003	Irrigation 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 management	Not Available
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000027	Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.	Appliances, HVAC & refrigerants	Not Available
CEDs000043	Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.	Appliances, HVAC & refrigerants	Not Available
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	Not Available
CEDs000051	Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.	Aquatic systems & sediments	Not Available
CEDs000052	Seawater?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 & sediments	Not Available
CEDs000053	Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.	Aquatic systems & sediments	Not Available
CEDs000070	Stormwater 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 infrastructure	Not Available
CEDs000088	Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.	Building & Construction	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000116	Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.	Drinking water & water supply	Not Available
CEDs000117	Bottled 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 supply	Not Available
CEDs000118	Desalinated 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 supply	Not Available
CEDs000181	Ballast 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 & aquaculture	Not Available
CEDs000182	Bilge 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 & aquaculture	Not Available
CEDs000468	Industrial 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 & biosolids	Not Available
CEDs000470	Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.	Wastewater, sanitation & biosolids	Not Available
CEDs000475	Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.	Wastewater, sanitation & biosolids	Not Available
CEDs000477	Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.	Wastewater, sanitation & biosolids	Not Available
CEDs000509	Colour Television Systems?Colour television systems contain various synthetic chemicals that can lead to environmental contamination.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors 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 Equipment	PubChem
CEDs000519	Electrodes?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 Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000539	Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.	Electrical & Electronic Equipment	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	Textiles, leather & furnishings	PubChem
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	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
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	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
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	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

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	Superoxide dismutase [Cu-Zn]	P00441	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 9.30e-04 Supporting Reference Compounds 1 E-value 7.23998
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.3632 Supporting Reference Compounds 506 E-value 2827.41
Click to view 3D structure	UDP-N-acetylenolpyruvoylglucosamine reductase	P08373	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 3 E-value 19.4623
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.229 Low confidence Statistical Significance 0.4405 Supporting Reference Compounds 593 E-value 3428.95
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 7.30e-04 Supporting Reference Compounds 1 E-value 5.68299
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.25 Low confidence Statistical Significance 0.4362 Supporting Reference Compounds 451 E-value 3395.94
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.231 Low confidence Statistical Significance 0.3196 Supporting Reference Compounds 200 E-value 2487.83
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.243 Low confidence Statistical Significance 0.5355 Supporting Reference Compounds 532 E-value 4169.06
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.256 Low confidence Statistical Significance 0.6628 Supporting Reference Compounds 714 E-value 5160.0
Click to view 3D structure	Lymphotoxin-alpha	P01374	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	STE20-like serine/threonine-protein kinase	Q9H2G2	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.256 Low confidence Statistical Significance 0.6124 Supporting Reference Compounds 515 E-value 4767.56
Click to view 3D structure	Lymphokine-activated killer T-cell-originated protein kinase	Q96KB5	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.256 Low confidence Statistical Significance 0.5317 Supporting Reference Compounds 383 E-value 4139.24
Click to view 3D structure	Serine/threonine-protein kinase TAO1	Q7L7X3	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.256 Low confidence Statistical Significance 0.6529 Supporting Reference Compounds 620 E-value 5082.7
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.25 Low confidence Statistical Significance 0.4588 Supporting Reference Compounds 425 E-value 3572.03
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.25 Low confidence Statistical Significance 0.297 Supporting Reference Compounds 166 E-value 2312.04
Click to view 3D structure	Phospholipase A and acyltransferase 4	Q9UL19	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0373 Supporting Reference Compounds 1 E-value 290.066
Click to view 3D structure	Phospholipase A and acyltransferase 5	Q96KN8	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0373 Supporting Reference Compounds 1 E-value 290.066
Click to view 3D structure	Phospholipase A and acyltransferase 3	P53816	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0373 Supporting Reference Compounds 1 E-value 290.066
Click to view 3D structure	Phospholipase A and acyltransferase 2	Q9NWW9	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0373 Supporting Reference Compounds 1 E-value 290.066
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.243 Low confidence Statistical Significance 0.4325 Supporting Reference Compounds 315 E-value 3367.13
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.265 Low confidence Statistical Significance 0.0208 Supporting Reference Compounds 2 E-value 161.693
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.222 Low confidence Statistical Significance 0.468 Supporting Reference Compounds 296 E-value 3643.27
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.222 Low confidence Statistical Significance 0.8531 Supporting Reference Compounds 1157 E-value 6641.01
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.222 Low confidence Statistical Significance 0.8053 Supporting Reference Compounds 906 E-value 6268.96
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.231 Low confidence Statistical Significance 0.1758 Supporting Reference Compounds 105 E-value 1368.67