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CHEBI:30956 - trichloroacetic acid

Default Structure
ChEBI IDCHEBI:30956
ChEBI Nametrichloroacetic acid
Stars
DefinitionA monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine.
Secondary ChEBI IDsCHEBI:9684, CHEBI:27095
Last Modified22 February 2017
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC2HCl3O2
Net Charge0
Average Mass163.387
Monoisotopic Mass161.90421
SMILESO=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKeyYNJBWRMUSHSURL-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
trichloroacetic acid (CHEBI:30956) has functional parent acetic acid (CHEBI:15366)
trichloroacetic acid (CHEBI:30956) has role carcinogenic agent (CHEBI:50903)
trichloroacetic acid (CHEBI:30956) has role metabolite (CHEBI:25212)
trichloroacetic acid (CHEBI:30956) has role mouse metabolite (CHEBI:75771)
trichloroacetic acid (CHEBI:30956) is a monocarboxylic acid (CHEBI:25384)
trichloroacetic acid (CHEBI:30956) is a organochlorine compound (CHEBI:36683)
trichloroacetic acid (CHEBI:30956) is conjugate acid of trichloroacetate (CHEBI:27455)
Incoming Relation(s)
TCA-ethadyl (CHEBI:82269) has functional parent trichloroacetic acid (CHEBI:30956)
trichloroacetate (CHEBI:27455) is conjugate base of trichloroacetic acid (CHEBI:30956)
IUPAC Name 
trichloroacetic acid
Synonyms  Source
TCANIST Chemistry WebBook
TCAKEGG COMPOUND
trichloracetic acidNIST Chemistry WebBook
TrichloressigsäureChEBI
Trichloroacetic acidKEGG COMPOUND
trichloroethanoic acidNIST Chemistry WebBook
Manual XrefsDatabases
3627DrugCentral
C11150KEGG COMPOUND
CPD-9675MetaCyc
D08633KEGG DRUG
Trichloroacetic_AcidWikipedia
Registry NumbersSources
Gmelin:2842Gmelin
Reaxys:970119Reaxys
CAS:76-03-9NIST Chemistry WebBook
CAS:76-03-9ChemIDplus
CAS:76-03-9KEGG COMPOUND
Citations