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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/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:toluene 2,4-diisothiocyanate
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Accession:CHEBI:63896 term browser browse the term
Definition:A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring.
Synonyms:exact_synonym: 2,4-diisothiocyanato-1-methylbenzene
 related_synonym: 1-methylbenzene-2,4-diisothiocyanate;   2,4-TITC;   2,4-Tolylene diisothiocyanate;   2,4-diisothiocyanatotoluene;   4-methyl-m-phenylene diisothiocyanate;   Formula=C9H6N2S2;   InChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3;   InChIKey=NNMVCFPMIBOZCL-UHFFFAOYSA-N;   Isothiocyanic acid, 2,4-tolylene diester;   Isothiocyanic acid, 4-methyl-m-phenylene ester;   SMILES=Cc1ccc(cc1N=C=S)N=C=S;   toluene-2,4-diyl diisothiocyanate
 xref: Beilstein:2415812;   CAS:4891-66-1;   PMID:21878336;   Reaxys:2415812


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19773
    role 19723
      biological role 19723
        hapten 3018
          toluene 2,4-diisothiocyanate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19773
    subatomic particle 19771
      composite particle 19771
        hadron 19771
          baryon 19771
            nucleon 19771
              atomic nucleus 19771
                atom 19771
                  main group element atom 19665
                    p-block element atom 19665
                      carbon group element atom 19583
                        carbon atom 19573
                          organic molecular entity 19573
                            heteroorganic entity 19208
                              organochalcogen compound 18953
                                organosulfur compound 15234
                                  isothiocyanate 3463
                                    toluene meta-diisothiocyanate 0
                                      toluene 2,4-diisothiocyanate 0
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