CHEBI:88522 - Monobutylphthalate

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ChEBI Name Monobutylphthalate
ChEBI ID CHEBI:88522
Stars This entity has been manually annotated by a third party.
Supplier Information ZINC000008214733
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Formula C12H14O4
Net Charge 0
Average Mass 222.238
Monoisotopic Mass 222.08921
InChI InChI=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)
InChIKey YZBOVSFWWNVKRJ-UHFFFAOYSA-N
SMILES C=1C=CC(=C(C1)C(=O)OCCCC)C(=O)O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: National Health and Nutrition Examination Survey (NHANES Survey) 2013
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Application(s): endocrine disruptor
Any compound that can disrupt the functions of the endocrine (hormone) system
(via phthalate ester )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Monobutylphthalate (CHEBI:88522) has functional parent butan-1-ol (CHEBI:28885)
Monobutylphthalate (CHEBI:88522) is a phthalic acid monoester (CHEBI:132610)
Synonyms Sources
-N-butyl-phthalate HMDB
2-(Butoxycarbonyl)benzoate HMDB
2-(butoxycarbonyl)benzoic acid HMDB
2-(Butoxycarbonyl)benzoic acid HMDB
Butyl hydrogen phthalate HMDB
Mono-N-butyl phthalate HMDB
MONOBUTYL PHTHALATE HMDB
Phthalic acid Monobutyl Ester HMDB
Phthalic acid, monobutyl ester HMDB
Manual Xref Database
HMDB0013247 HMDB
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Registry Number Type Source
131-70-4 CAS Registry Number KEGG COMPOUND
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Last Modified
16 July 2016