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CHEBI:50378 - nitisinone

ChEBI IDCHEBI:50378
ChEBI Namenitisinone
Stars
DefinitionA cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1.
Last Modified4 March 2018
SubmitterInma Spiteri
DownloadsMolfile
FormulaC14H10F3NO5
Net Charge0
Average Mass329.230
Monoisotopic Mass329.05111
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
InChIKeyOUBCNLGXQFSTLU-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor  An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the activity of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27).
EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor  An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the activity of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27).
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.
carotenoid biosynthesis inhibitor  Any pathway inhibitor that acts on the carotenoid biosynthesis pathway.
Application:
herbicide  A substance used to destroy plant pests.
ChEBI Ontology
Outgoing Relation(s)
nitisinone (CHEBI:50378) has role EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor (CHEBI:38317)
nitisinone (CHEBI:50378) is a (trifluoromethyl)benzenes (CHEBI:83565)
nitisinone (CHEBI:50378) is a C-nitro compound (CHEBI:35716)
nitisinone (CHEBI:50378) is a cyclohexanones (CHEBI:23482)
nitisinone (CHEBI:50378) is a mesotrione (CHEBI:38321)
IUPAC Name 
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
INNs  Source
nitisinoneChemIDplus
nitisinonaWHO MedNet
nitisinonumWHO MedNet
Synonym  Source
2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedioneChemIDplus
Brand Name  Source
OrfadinDrugBank
Manual XrefsDatabases
D05177KEGG DRUG
DB00348DrugBank
EP186118Patent
US5006158Patent
NitisinoneWikipedia
US4774360Patent
US5550165Patent
US5668089Patent
HMDB0014492HMDB
1944DrugCentral
Registry NumbersSources
Reaxys:8639943Reaxys
CAS:104206-65-7ChemIDplus
Citations