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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:mono[2-(carboxymethyl)hexyl] phthalate
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Accession:CHEBI:132874 term browser browse the term
Definition:A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid.
Synonyms:exact_synonym: 2-({[2-(carboxymethyl)hexyl]oxy}carbonyl)benzoic acid
 related_synonym: 1,2-Benzenedicarboxylic acid, 1-(2-(carboxymethyl)hexyl) ester;   Formula=C16H20O6;   InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20);   InChIKey=CCNOZWPVQWCJFK-UHFFFAOYSA-N;   SMILES=C(C1=C(C=CC=C1)C(=O)OCC(CC(=O)O)CCCC)(=O)O;   phthalic acid 1-(2-(carboxymethyl)hexyl) ester
 xref: CAS:82975-93-7;   PMID:15664359;   Reaxys:26026109


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Term Annotations click to browse term
  CHEBI ontology 19834
    role 19810
      biological role 19808
        biochemical role 19521
          metabolite 19508
            xenobiotic metabolite 15461
              human xenobiotic metabolite 14832
                mono[2-(carboxymethyl)hexyl] phthalate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19834
    subatomic particle 19832
      composite particle 19832
        hadron 19832
          baryon 19832
            nucleon 19832
              atomic nucleus 19832
                atom 19832
                  main group element atom 19782
                    p-block element atom 19782
                      carbon group element atom 19731
                        carbon atom 19727
                          organic molecular entity 19727
                            heteroorganic entity 19484
                              organochalcogen compound 19248
                                organooxygen compound 19165
                                  carbon oxoacid 18633
                                    carboxylic acid 18630
                                      aromatic carboxylic acid 12624
                                        benzoic acids 12601
                                          benzenedicarboxylic acid 8604
                                            phthalic acid 8365
                                              phthalate ester 8365
                                                phthalic acid monoester 2365
                                                  mono[2-(carboxymethyl)hexyl] phthalate 0
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