<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">1673</id>
  <title>T3D1669</title>
  <common-name>3,4-Dichlorophenyl isocyanate</common-name>
  <description>3,4-Dichlorophenyl isocyanate is an exogenous organic compound with the formula C7H3Cl2NO and an average molecular weight of 188.01 g/mol. It exists as a solid at room temperature. 3,4-Dichlorophenyl isocyanate belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds.

The compound is found in or released from four recorded sources: perfumes within detergents and soaps (household cleaning &amp; consumer products), drinking water (drinking water &amp; water supply), and conductors or conductive bodies characterised by the conductive materials and electrodes (electrical &amp; electronic equipment). The recorded route of exposure is oral.

The compound interacts with 31 recorded protein targets. It inhibits tyrosinase (TYR), glutathione reductase, mitochondrial (GSR), and superoxide dismutase [Cu-Zn] (SOD1). It also inhibits glutathione peroxidases, including glutathione peroxidase 1 (GPX1), glutathione peroxidase 2 (GPX2), glutathione peroxidase 3 (GPX3), and epididymal secretory glutathione peroxidase (GPX5). Additionally, it inhibits alkaline phosphatases, specifically alkaline phosphatase, tissue-nonspecific isozyme (ALPL) and alkaline phosphatase, germ cell type (ALPG), as well as catalase (CAT). It further inhibits succinate dehydrogenases, including the mitochondrial subunits succinate dehydrogenase [ubiquinone] flavoprotein subunit (SDHA), succinate dehydrogenase [ubiquinone] iron-sulfur subunit (SDHB), succinate dehydrogenase [ubiquinone] cytochrome b small subunit (SDHD), and succinate dehydrogenase cytochrome b560 subunit (SDHC). Finally, it acts as an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain, including cytochrome c oxidase subunit 1 (MT-CO1), cytochrome c oxidase subunit 2 (MT-CO2), cytochrome c oxidase subunit 3 (MT-CO3), and cytochrome c oxidase subunit 7A1, mitochondrial (COX7A1).</description>
  <cas>102-36-3</cas>
  <pubchem-id>7607</pubchem-id>
  <chemical-formula>C7H3Cl2NO</chemical-formula>
  <weight>186.959170</weight>
  <appearance>White powder.</appearance>
  <melting-point>43°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (L96) ; inhalation (L96) ; dermal (L96)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)</mechanism-of-toxicity>
  <metabolism>Cyanide is rapidly alsorbed through oral, inhalation, and dermal routes and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)</metabolism>
  <toxicity nil="true"/>
  <lethaldose>200 to 300 milligrams for an adult human (cyanide salts). (T86)</lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects>Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (L96, L97)</health-effects>
  <symptoms>Cyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. (L96, L97)</symptoms>
  <treatment>Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered. (L97)</treatment>
  <created-at type="dateTime">2009-06-22T16:08:25Z</created-at>
  <updated-at type="dateTime">2026-08-23T23:42:40Z</updated-at>
  <interacting-proteins>Thiosulfate sulfurtransferase (Q16762) 3-mercaptopyruvate sulfurtransferase (P25325) (L96)</interacting-proteins>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id>CPD-1125</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>3,4-Dichlorophenyl isocyanate</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id>7626</actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins>Thiosulfate sulfurtransferase (Q16762) 
3-mercaptopyruvate sulfurtransferase (P25325) 
(L96)</metabolizing-proteins>
  <transporting-proteins nil="true"/>
  <moldb-smiles>ClC1=CC=C(C=C1Cl)N=C=O</moldb-smiles>
  <moldb-formula>C7H3Cl2NO</moldb-formula>
  <moldb-inchi>InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H</moldb-inchi>
  <moldb-inchikey>MFUVCHZWGSJKEQ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">188.011</moldb-average-mass>
  <moldb-mono-mass type="decimal">186.959169137</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>4.2</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1565705</chembl-id>
  <chemspider-id>7325</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM001426</chemdb-id>
  <dsstox-id>DTXSID9033008</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00002274</susdat-id>
  <iupac>1,2-dichloro-4-isocyanatobenzene</iupac>
  <moldb-polar-surface-area>29.43</moldb-polar-surface-area>
  <moldb-refractivity>44.7396</moldb-refractivity>
  <moldb-polarizability>16.050066286163965</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-1.9573646142622807</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>2.92</moldb-alogps-logp>
  <moldb-alogps-logs>-3.28</moldb-alogps-logs>
  <moldb-alogps-solubility>9.96e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Halobenzenes</subklass>
  <paper-count type="integer">22</paper-count>
  <sync-id>CED0016806</sync-id>
  <structure-inchikey>MFUVCHZWGSJKEQ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>200000000000000000000000000000000000000002000000000000000000000000000000000010000000000000400000000000000000000020002020000000000004000000000000000000000000000000000000100000000000000000000000800000000800800000000000000000000000000000000000000000000000000000000000000000000000000000000000002000080000200000000000000000000002000000000000002000000000000000000000000000000010000000000000000200000000000000000000000002000040001000000000000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
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BkBoAAAAAwMBBkBoAAAAAwMBBkAoAAAAAwQGQGgAAAADAwEGQCgAAAADBBEA
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BAVoDAUGaAwGBwAECCAICSgCCQooAgYBaAxCAQAAAAYBBgUEAwIXBAAAAAAA
AAAW
</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:00:09Z</structure-indexed-at>
</compound>
