Teriflunomide (CED0004175)

Record Information

Version

1.0

Creation Date

2026-04-04 18:13:36 UTC

Update Date

2026-08-18 22:06:59 UTC

Accession Number

CHEM077382

Identification

Common Name

Teriflunomide

Class

Small Molecule

Description

Teriflunomide is an organic compound with the formula C12H9F3N2O2 and an average molecular weight of 270.21 g/mol. Teriflunomide belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. The substance is found in or released from two recorded sources: household cleaning and consumer products, specifically tobacco pipes, and healthcare, pharmaceuticals, and veterinary products, specifically immunosuppressants. The recorded exposure route for this compound is oral. Teriflunomide acts on three recorded protein targets, serving as an inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR) and dihydroorotate dehydrogenase (quinone), mitochondrial (DHODH).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₉F₃N₂O₂

Average Molecular Mass

270.211 g/mol

Monoisotopic Mass

270.062 g/mol

CAS Registry Number

163451-81-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)

InChI Key

UTNUDOFZCWSZMS-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0gvo-7890000000-0d415372c1d272f8e742	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
618.0	Log mg/kg	[350:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
362	Immunosuppressants	Healthcare, pharmaceuticals & veterinary products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available

Pathways

1 pathway

Teriflunomide Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Dihydroorotate dehydrogenase (quinone), mitochondrial	Q63707	Rattus norvegicus	Predicted (SEA)	0.233548
Click to view 3D structure	Dihydroorotate dehydrogenase (quinone), mitochondrial	O35435	Mus musculus	Predicted (SEA)	0.155698
Click to view 3D structure	Dihydroorotate dehydrogenase (quinone), mitochondrial	Q02127	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Dihydroorotate dehydrogenase	Q54A96	Plasmodium falciparum	Predicted (SEA)	2.41333
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	24.4447
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	601.463
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	387.3
Click to view 3D structure	Serine/threonine-protein kinase PLK3	Q9H4B4	Humans	Predicted (SEA)	380.838
Click to view 3D structure	Beta-2 adrenergic receptor	P18762	Mus musculus	Predicted (SEA)	2.80257
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	1045.28
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1192.96
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	128.451
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	772.731
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	68.3516
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	126.583
Click to view 3D structure	Envelope phospholipase OPG057	P04021	Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))	Predicted (SEA)	13.5458
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	424.356
Click to view 3D structure	Interleukin-18	Q14116	Humans	Predicted (SEA)	15.9591
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	1294.71
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	100.425
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	1442.94
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	194.234
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	868.408
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	419.685
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	1508.56