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CHEBI:132607 - mono(2-ethyl-5-hydroxyhexyl) phthalate

ChEBI IDCHEBI:132607
ChEBI Namemono(2-ethyl-5-hydroxyhexyl) phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol
Last Modified16 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC16H22O5
Net Charge0
Average Mass294.347
Monoisotopic Mass294.14672
SMILESCCC(CCC(C)O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyRYPQSGURZSTFSX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (26545148)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
mono(2-ethyl-5-hydroxyhexyl) phthalate (CHEBI:132607) has role human urinary metabolite (CHEBI:84087)
mono(2-ethyl-5-hydroxyhexyl) phthalate (CHEBI:132607) has role human xenobiotic metabolite (CHEBI:76967)
mono(2-ethyl-5-hydroxyhexyl) phthalate (CHEBI:132607) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-{[(2-ethyl-5-hydroxyhexyl)oxy]carbonyl}benzoic acid
Synonyms  Source
1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-hydroxyhexyl) esterChemIDplus
Mono(2-ethyl-5-hydroxyhexyl) 1,2-benzenedicarboxylateChemIDplus
phthalic acid mono(2-ethyl-5-hydroxyhexyl) esterChEBI
Registry NumbersSources
Reaxys:9208635Reaxys
CAS:40321-99-1ChemIDplus
Citations