Floctafenine (CED0018884)

Record Information

Version

1.0

Creation Date

2016-05-22 07:19:42 UTC

Update Date

2026-08-20 04:58:31 UTC

SynCED ID

CED0018884

Secondary Accession Numbers

CHEM020693

Identification

Common Name

Floctafenine

Class

Small Molecule

Description

Floctafenine is an organic compound with the chemical formula C20H17F3N2O4 and an average molecular weight of 406.36 g/mol. Floctafenine belongs to the aminoquinolines and derivatives, a subclass of quinolines and derivatives within the organic compounds. It is further classified as an organoheterocyclic compound. The substance is found in or released from four recorded sources. These include healthcare, pharmaceuticals, and veterinary products, specifically as analgesics, as well as electrical and electronic equipment such as electrically stimulated smoking devices. Additionally, it is associated with household cleaning and consumer products, including tobacco smoke filters and non-electric simulated smoking devices. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Idarac	Kegg
2,3-Dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoic acid	Generator
Novodolan	MeSH
Floctafenin	MeSH
Duralgin	MeSH
Idalon	MeSH

Chemical Formula

C₂₀H₁₇F₃N₂O₄

Average Molecular Mass

406.355 g/mol

Monoisotopic Mass

406.114 g/mol

CAS Registry Number

23779-99-9

IUPAC Name

2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate

Traditional Name

floctafenine

SMILES

OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)

InChI Key

APQPGQGAWABJLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Aminopyridine
Glycerolipid
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxylic acid ester
Secondary amine
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organohalogen compound
Organofluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Amine
Alkyl halide
Alkyl fluoride
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	3.05	ALOGPS
logP	4.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	5.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.72 m³·mol⁻¹	ChemAxon
Polarizability	38.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-014i-7009000000-f2d436b9709bac830d62	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
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
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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-6019700000-716b9c3c3381db8084d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05r9-9218100000-f9e28fb9d5c9991d9289	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0670-9065000000-347cab63a8d6ad23ac67	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a5i-2029500000-89b0a3d37b480570c5d5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0019-5079000000-d33cfb6f4ba57c8000b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-5194000000-3fcea7aa3d6ae0614b97	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0008900000-3a82663d33f857dea41d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-d7b839d3c42903238fc7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0079000000-e7cd9cc04971789b47e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0091100000-a0bcc5952ccd811ec07c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0019-0096000000-9180c40edd72af19db32	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0092000000-5631881cd75033d47e4f	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
976.0 Log mg/kg [550:1700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000370	Analgesics?Analgesics are a class of synthetic chemicals designed to alleviate pain.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	Not Available
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available

Pathways

1 pathwayPathway Source: PathBank

Floctafenine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.426 Statistical Significance 0.0381 Supporting Reference Compounds 735 E-value 296.372
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.426 Statistical Significance 0.0479 Supporting Reference Compounds 967 E-value 372.586
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.426 Statistical Significance 0.0393 Supporting Reference Compounds 714 E-value 306.259
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.426 Statistical Significance 0.0445 Supporting Reference Compounds 811 E-value 346.118
Click to view 3D structure	Homeodomain-interacting protein kinase 2	Q9H2X6	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.426 Statistical Significance 0.0268 Supporting Reference Compounds 505 E-value 208.325
Click to view 3D structure	Interleukin-1 receptor-associated kinase 4	Q9NWZ3	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.426 Statistical Significance 0.0379 Supporting Reference Compounds 682 E-value 295.438
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.426 Statistical Significance 0.0498 Supporting Reference Compounds 833 E-value 387.923
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.426 Statistical Significance 0.0544 Supporting Reference Compounds 1017 E-value 423.889
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.426 Statistical Significance 0.0435 Supporting Reference Compounds 758 E-value 338.722
Click to view 3D structure	Cell division cycle 7-related protein kinase	O00311	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.426 Statistical Significance 0.0222 Supporting Reference Compounds 407 E-value 173.215
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.426 Statistical Significance 0.0518 Supporting Reference Compounds 764 E-value 403.415
Click to view 3D structure	Serine/threonine-protein kinase Chk2	O96017	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.426 Statistical Significance 0.0308 Supporting Reference Compounds 537 E-value 239.464
Click to view 3D structure	Tyrosine-protein kinase Blk	P51451	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.426 Statistical Significance 0.041 Supporting Reference Compounds 550 E-value 319.415
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.426 Statistical Significance 0.0692 Supporting Reference Compounds 1130 E-value 538.95
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.426 Statistical Significance 0.081 Supporting Reference Compounds 1660 E-value 630.734
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.426 Statistical Significance 0.0434 Supporting Reference Compounds 797 E-value 337.866
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.0586 Supporting Reference Compounds 1010 E-value 456.43
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.0467 Supporting Reference Compounds 782 E-value 363.789
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.0422 Supporting Reference Compounds 728 E-value 328.524
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.045 Supporting Reference Compounds 721 E-value 350.555
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.0516 Supporting Reference Compounds 934 E-value 401.468
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.042 Supporting Reference Compounds 657 E-value 326.811
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.0419 Supporting Reference Compounds 733 E-value 326.5
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.039 Supporting Reference Compounds 674 E-value 303.768
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.426 Statistical Significance 0.0427 Supporting Reference Compounds 727 E-value 332.805