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CHEBI:132593 - monoisononyl phthalate

ChEBI IDCHEBI:132593
ChEBI Namemonoisononyl phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol.
Last Modified16 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC17H24O4
Net Charge0
Average Mass292.375
Monoisotopic Mass292.16746
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)
InChIKeyRNCMBSSLYOAVRT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (24865398)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
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)
monoisononyl phthalate (CHEBI:132593) has role human xenobiotic metabolite (CHEBI:76967)
monoisononyl phthalate (CHEBI:132593) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid
Synonyms  Source
mono-7-methyloctyl phthalateChEBI
1,2-Benzenedicarboxylic acid, 1-(7-methyloctyl) esterChEBI
1-(7-Methyloctyl) 1,2-benzenedicarboxylateChemIDplus
phthalic acid monoisononyl esterChEBI
1,2-benzenedicarboxylic acid mono-7-methyloctyl esterChEBI
phthalic acid mono-7-methyloctyl esterChEBI
Registry NumbersSources
Reaxys:9784189Reaxys
CAS:106610-61-1ChemIDplus
Citations