1.0 2016-05-25 18:19:48 UTC 2026-08-19 04:02:58 UTC Nitisinone SmallMolecule Nitisinone is an organic compound with the chemical formula C14H10F3NO5 and an average molecular weight of 329.23 g/mol. Nitisinone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. The compound is recorded as being found in or released from six different sources. These include healthcare, pharmaceuticals, and veterinary products, specifically alimentary tract and metabolism products, as well as household cleaning and consumer products such as non electric simulated smoking devices. Additionally, it is associated with electrical and electronic equipment, including amplifiers, colour television systems, television systems, and superconducting magnets and superconducting coils. The recorded route of exposure for this substance is oral. In terms of biological activity, nitisinone acts as an inhibitor of the protein target 4-hydroxyphenylpyruvate dioxygenase (HPD). C14H10F3NO5 329.2281 329.05110705 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione nitisinone 104206-65-7 [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O 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 OUBCNLGXQFSTLU-UHFFFAOYSA-N Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Benzoylcyclohexane-1,3-diones Alkyl fluorides Aryl alkyl ketones Benzoyl derivatives Beta-diketones Cyclic ketones Hydrocarbon derivatives Nitroaromatic compounds Nitrobenzenes Organic oxides Organic oxoazanium compounds Organofluorides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Trifluoromethylbenzenes 1,3-dicarbonyl compound 1,3-diketone Alkyl fluoride Alkyl halide Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Benzoylcyclohexane-1,3-dione C-nitro compound Cyclic ketone Hydrocarbon derivative Monocyclic benzene moiety Nitroaromatic compound Nitrobenzene Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organofluoride Organohalogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Trifluoromethylbenzene Aromatic homomonocyclic compounds (trifluoromethyl)benzenes C-nitro compound cyclohexanones Detected and Not Quantified Nitisinone Drug Metabolism Action Pathway SMP0142806 logp 3.13 logp 2.06 ALOGPS logs -4.61 ALOGPS solubility 8.11e-03 g/l ALOGPS logp 3.13 ChemAxon pka_strongest_acidic 2.71 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione ChemAxon average_mass 329.2281 ChemAxon mono_mass 329.05110705 ChemAxon smiles [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O ChemAxon formula C14H10F3NO5 ChemAxon 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 ChemAxon inchikey OUBCNLGXQFSTLU-UHFFFAOYSA-N ChemAxon polar_surface_area 97.03 ChemAxon refractivity 72.35 ChemAxon polarizability 26.74 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726c936198> DB00348 115355 103195 BE0000455