nitisinone (CHEBI:50378)

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ChEBI Name	nitisinone

ChEBI ID	CHEBI:50378

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C14H10F3NO5

Net Charge

Average Mass

329.22810

Monoisotopic Mass

329.05111

InChI

InChI=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

InChIKey

OUBCNLGXQFSTLU-UHFFFAOYSA-N

SMILES

[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F

Roles Classification
Chemical Role(s):	environmental contaminant Any minor or unwanted substance introduced into the environment that can have undesired effects. (via mesotrione )

Biological Role(s):	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). (via mesotrione ) carotenoid biosynthesis inhibitor Any pathway inhibitor that acts on the carotenoid biosynthesis pathway. (via mesotrione ) 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. (via mesotrione )

Application(s):	herbicide A substance used to destroy plant pests. (via mesotrione )

ChEBI Ontology
Outgoing	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

Synonym	Source
2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione	ChemIDplus

Brand Name	Source
Orfadin	DrugBank

Last Modified

04 March 2018