EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:132739 - mono(7-carboxyheptyl) phthalate

ChEBI IDCHEBI:132739
ChEBI Namemono(7-carboxyheptyl) phthalate
Stars
DefinitionA phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid.
Last Modified19 July 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC16H20O6
Net Charge0
Average Mass308.330
Monoisotopic Mass308.12599
SMILESO=C(O)CCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H20O6/c17-14(18)10-4-2-1-3-7-11-22-16(21)13-9-6-5-8-12(13)15(19)20/h5-6,8-9H,1-4,7,10-11H2,(H,17,18)(H,19,20)
InChIKeyMVSRWFURCUZTAM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
mono(7-carboxyheptyl) phthalate (CHEBI:132739) has functional parent 8-hydroxyoctanoic acid (CHEBI:79162)
mono(7-carboxyheptyl) phthalate (CHEBI:132739) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-{[(7-carboxyheptyl)oxy]carbonyl}benzoic acid
Synonyms  Source
mono-7-carboxyheptyl phthalateChEBI
1,2-benzenedicarboxylic acid, mono-7-carboxyheptyl esterChEBI
1,2-benzenedicarboxylic acid, mono(7-carboxyheptyl) esterChEBI
Registry NumbersSources
CAS:856869-57-3ChEBI