CHEBI:81806 - 2-methyl-4-chlorophenoxybutyric acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-methyl-4-chlorophenoxybutyric acid
ChEBI ID CHEBI:81806
Definition A monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C11H13ClO3
Net Charge 0
Average Mass 228.67200
Monoisotopic Mass 228.055
InChI InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey LLWADFLAOKUBDR-UHFFFAOYSA-N
SMILES Cc1cc(Cl)ccc1OCCCC(O)=O
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application(s): herbicide
A substance used to destroy plant pests.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-methyl-4-chlorophenoxybutyric acid (CHEBI:81806) has role environmental contaminant (CHEBI:78298)
2-methyl-4-chlorophenoxybutyric acid (CHEBI:81806) has role herbicide (CHEBI:24527)
2-methyl-4-chlorophenoxybutyric acid (CHEBI:81806) has role xenobiotic (CHEBI:35703)
2-methyl-4-chlorophenoxybutyric acid (CHEBI:81806) is a aromatic ether (CHEBI:35618)
2-methyl-4-chlorophenoxybutyric acid (CHEBI:81806) is a monocarboxylic acid (CHEBI:25384)
2-methyl-4-chlorophenoxybutyric acid (CHEBI:81806) is a monochlorobenzenes (CHEBI:83403)
IUPAC Name
4-(4-chloro-2-methylphenoxy)butanoic acid
Synonyms Sources
4-(4-chloro-o-tolyloxy)butyric acid Alan Wood's Pesticides
MCPB KEGG COMPOUND
Manual Xrefs Databases
428 PPDB
C18529 KEGG COMPOUND
mcpb Alan Wood's Pesticides
View more database links
Registry Numbers Types Sources
2215202 Reaxys Registry Number Reaxys
94-81-5 CAS Registry Number ChemIDplus
94-81-5 CAS Registry Number NIST Chemistry WebBook
Citation Waiting for Citations Type Source
22500447 PubMed citation Europe PMC
Last Modified
12 November 2014