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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 2,6-diisothiocyanate
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Accession:CHEBI:63898 term browser browse the term
Definition:A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring.
Synonyms:exact_synonym: 1,3-diisothiocyanato-2-methylbenzene
 related_synonym: 1-methylbenzene-2,6-diisothiocyanate;   2,6-TITC;   2,6-diisothiocyanatotoluene;   2,6-toluenediisothiocyanate;   2,6-tolylene diisothiocyanate;   Formula=C9H6N2S2;   InChI=1S/C9H6N2S2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3;   InChIKey=AZXFPXMWSWRZLF-UHFFFAOYSA-N;   SMILES=Cc1c(cccc1N=C=S)N=C=S
 xref: PMID:21878336;   Reaxys:2367268


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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19831
    role 19807
      biological role 19805
        hapten 3047
          toluene 2,6-diisothiocyanate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19831
    subatomic particle 19829
      composite particle 19829
        hadron 19829
          baryon 19829
            nucleon 19829
              atomic nucleus 19829
                atom 19829
                  main group element atom 19779
                    p-block element atom 19779
                      carbon group element atom 19728
                        carbon atom 19724
                          organic molecular entity 19724
                            heteroorganic entity 19477
                              organochalcogen compound 19240
                                organosulfur compound 17352
                                  isothiocyanate 3496
                                    toluene meta-diisothiocyanate 0
                                      toluene 2,6-diisothiocyanate 0
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