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Pharmaceuticals and APIs

Nitisinone

Also known as Orfadin, 2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione, 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

CAS 104206-65-7Formula C14H10F3NO5Molar mass 329.23 g/molEC 691-056-0
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Harmful or irritant 93 suppliers listed Drug substance
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Nitisinone chemical structure, C14H10F3NO5, CAS 104206-65-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
104206-65-7
Formula
C14H10F3NO5
Molar mass
329.23 g/mol
EC number
691-056-0
HS code
291479
Category
Pharmaceuticals and APIs

What is Nitisinone?

Plain description, key identifiers and synonyms

Nitisinone is 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. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a mesotrione and a member of (trifluoromethyl)benzenes.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
CAS number
104206-65-7 CAS number cross-checked
EC number
691-056-0
Molecular formula
C14H10F3NO5
UNII
K5BN214699
MDL number
MFCD01752192
InChIKey
OUBCNLGXQFSTLU-UHFFFAOYSA-N
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
SMILES (canonical and isomeric)
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

Synonyms

  • Orfadin
  • 2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione
  • 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
  • 2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione
  • nitisinona
  • nitisinonum
  • 2-(Alpha,alpha,alpha-trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione
  • NITYR
  • 1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-
  • 1,3-Cyclohexanedione, 2-[2-nitro-4-(trifluoromethyl)benzoyl]-
  • 2-{[2-nitro-4-(trifluoromethyl)phenyl]carbonyl}cyclohexane-1,3-dione
  • NTBC cpd
  • 2-((2-nitro-4-(trifluoromethyl)phenyl)carbonyl)cyclohexane-1,3-dione
  • NTBC
  • Nitisone
  • 2-(2-Nitro-4-trifluoromethylbenzoyl)cyclohexane-1,3-dione
  • Orfadin (TN)
  • 2-[2-Nitro-4-(trifluoromethyl)benzoyl]-1,3-cyclohexanedione
  • SC 0735
  • Nitisinone (JAN/USAN/INN)
  • Nitisinone?
  • NTBC (Nitisinone)
  • Nitisinone (Standard)
  • 2-(2-nitro-4-trifluoromet
  • Nitisinone, >=95% (HPLC)

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
329.23 g/molcalc.
Exact mass
329.0511 Dacalc.
LogP (octanol/water)
2.73calc.
Topological polar surface area
94.35 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
3calc.
Heavy atoms
23calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.36calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CCCC(=O)C1C(=O)c1ccccc1

O=C1CCCC(=O)C1C(=O)c1ccccc1

2 rings, 16 atoms, the 2-Benzoylcyclohexane-1,3-dione ring system.

50 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
  • H311Toxic in contact with skin.
Precautionary statements (12)
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P316Get emergency medical help immediately.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Nitisinone suppliers

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All 93 suppliers
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Where suppliers are based

93 suppliers in 17 countries

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Nitisinone price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Enzyme Inhibitors

Roles

  • enzyme inhibitor

Pharmacology

Nitisinone is a 4-Hydroxyphenyl-Pyruvate Dioxygenase Inhibitor. The mechanism of action of nitisinone is as a Hydroxyphenylpyruvate Dioxygenase Inhibitor, and Cytochrome P450 2C9 Inhibitor, and Cytochrome P450 2E1 Inducer, and Organic Anion Transporter 1 Inhibitor, and Organic Anion Transporter 3 Inhibitor.

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • Active ingredient in FDA approved drug labels

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Nitisinone is traded under.

HS 2914.79Indicative HS code

Halogenated, sulphonated, nitrated or nitrosated derivatives, other

World exports in 2024
$558M
−12.1% vs 2023, imports $608M
2019 to 2024
Top exporters
  1. China41.2%
  2. India * partner reported28.7%
  3. Germany16.7%
Top importers
  1. United States29.1%
  2. Italy9.9%
  3. Switzerland * partner reported8.8%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Nitisinone is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Nitisinone, based on the data on this page

What is Nitisinone?

Nitisinone is 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. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.

What is the CAS number of Nitisinone?

The CAS registry number of Nitisinone is 104206-65-7.

What is the molecular formula and weight of Nitisinone?

The molecular formula of Nitisinone is C14H10F3NO5 and its molar mass is 329.23 g/mol.

What is Nitisinone used for?

Known uses and roles of Nitisinone include biochemical and pharmacological tools in research and laboratory, enzyme inhibitor and enzyme inhibitors.

Is Nitisinone hazardous?

Nitisinone carries the GHS signal word "Danger". Main hazards: harmful if swallowed, toxic in contact with skin. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Nitisinone?

Nitisinone is usually classified under HS code 291479 (Halogenated, sulphonated, nitrated or nitrosated derivatives, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Nitisinone?

CompoundList lists 93 suppliers of Nitisinone in China, United States, India, United Kingdom and 13 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Nitisinone in India?

9 suppliers in India list Nitisinone on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Nitisinone?

Suppliers quote Nitisinone on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Nitisinone

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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