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The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at The data is made available under the Creative Commons License (CC BY 3.0, For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:4-tolyl isocyanate
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Accession:CHEBI:53732 term browser browse the term
Definition:An isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other.
Synonyms:exact_synonym: 1-isocyanato-4-methylbenzene
 related_synonym: 4-Isocyanatotoluene;   4-Methylphenyl isocyanate;   4-Tol-NCO;   Formula=C8H7NO;   InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3;   InChIKey=MGYGFNQQGAQEON-UHFFFAOYSA-N;   Isocyanic acid, p-tolyl ester;   PTI;   SMILES=Cc1ccc(cc1)N=C=O;   TMI;   p-Isocyanatotoluene;   p-Methylphenyl isocyanate;   p-TMI;   p-Toluene isocyanate;   p-Tolyl isocyanate;   p-tolylmonoisocyanate;   para-tolyl monoisocyanate
 xref: Beilstein:471494;   CAS:622-58-2
 xref_mesh: MESH:C025637
 xref: PMID:211841;   PMID:21878336;   PMID:24553658;   PMID:2979745;   PMID:3810654;   PMID:4037253;   PMID:6268767;   PMID:6296214;   PMID:6299614;   PMID:6821040;   Reaxys:471494

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    role 0
      biological role 0
        hapten 0
          4-tolyl isocyanate 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
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                              organic cyclic compound 0
                                carbocyclic compound 0
                                  benzenoid aromatic compound 0
                                    benzenes 0
                                      toluenes 0
                                        4-tolyl isocyanate 0
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