EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:88522 - Monobutylphthalate

ChEBI IDCHEBI:88522
ChEBI NameMonobutylphthalate
Stars
Last Modified16 July 2016
DownloadsMolfile
FormulaC12H14O4
Net Charge0
Average Mass222.240
Monoisotopic Mass222.08921
SMILESCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyYZBOVSFWWNVKRJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) Article (National Health and Nutrition Examination Survey (NHANES Survey) 2013)
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)
Monobutylphthalate (CHEBI:88522) has functional parent butan-1-ol (CHEBI:28885)
Monobutylphthalate (CHEBI:88522) is a phthalic acid monoester (CHEBI:132610)
Synonyms  Source
2-(butoxycarbonyl)benzoic acidHMDB
-N-butyl-phthalateHMDB
2-(Butoxycarbonyl)benzoateHMDB
Butyl hydrogen phthalateHMDB
Phthalic acid Monobutyl EsterHMDB
Mono-N-butyl phthalateHMDB
Manual XrefsDatabases
HMDB0013247HMDB
Registry NumbersSources
CAS:131-70-4KEGG COMPOUND
Citations