Flurochloridone I (CED0007011)

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:38 UTC

Update Date

2026-08-18 15:30:17 UTC

Accession Number

CHEM008050

Identification

Common Name

Flurochloridone I

Class

Small Molecule

Description

Flurochloridone I is an organic compound with the chemical formula $\text{C}_{12}\text{H}_{10}\text{Cl}_2\text{F}_3\text{NO}$ and an average molecular weight of 312.11 g/mol. Flurochloridone I belongs to the phenylpyrrolidines, a subclass of pyrrolidines within the organic compounds. Within the broader chemical classification system, it is categorized under the superclass of organoheterocyclic compounds. The substance has been identified in or released from 19 recorded sources. In the category of electrical and electronic equipment, these sources include antennas, auxiliary devices, colour television systems, communication cables or conductors, and discharge lamps, among nine other items. Additionally, the compound is associated with building and construction materials, specifically ceilings, fencing, floors, ladders, and roofs.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Raiser	Kegg
3-chloro-4-(Chloromethyl)-1-(3-(trifluoromethyl)phenyl)-2-pyrrolidinone	MeSH
Fluorochloridone	MeSH
Flurochloridone	MeSH

Chemical Formula

C₁₂H₁₀Cl₂F₃NO

Average Molecular Mass

312.110 g/mol

Monoisotopic Mass

311.009 g/mol

CAS Registry Number

61213-25-0

IUPAC Name

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Traditional Name

flurochloridone

SMILES

FC(F)(F)C1=CC(=CC=C1)N1CC(CCl)C(Cl)C1=O

InChI Identifier

InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2

InChI Key

OQZCSNDVOWYALR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

1-phenylpyrrolidine
Trifluoromethylbenzene
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Benzenoid
Pyrrole
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Alkyl fluoride
Organopnictogen compound
Alkyl chloride
Carbonyl group
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrrolidines (CHEBI:5131 )
Pesticides (C11100 )

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	0.028 g/L	ALOGPS
logP	3.21	ALOGPS
logP	3.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.91	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.44 m³·mol⁻¹	ChemAxon
Polarizability	26.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-5690000000-aaff99b8b9d62e363eba	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	splash10-03di-0039000000-6cf292debbf0209a294a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0379000000-d2a81352cd2b6de75830	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05di-1940000000-c3d2c7e39bdcd0a5b5f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0029000000-aff9c8a4e44c05439f64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-0195000000-3472bf7ad8cbe1cda4aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-7960000000-33cd71766ab8079500a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-e1b43345725c07a34f87	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0039000000-fa63002c0dd854d9ee52	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0072-1490000000-0d67250198dddcecdfc5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0094000000-04acbe2bfe1b3c6d3d5c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-2096000000-c250f98f06a75be33cb1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9400000000-8f196639f70c5d800be1	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
2091.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
585	Canoes And Kayaks	Marine, shipping & aquaculture	Not Available
587	Gun Or Missile Launchers	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
590	Lifeboat Equipment	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
621	Chutes And Slides	Recreation & sports surfaces	Not Available
622	Game Accessories	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Telomerase reverse transcriptase	Q673L6	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	136.314
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	154.686
Click to view 3D structure	Heme ligase	Q8IL04	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	2.33548
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	44.2184
Click to view 3D structure	Sphingosine 1-phosphate receptor 5	Q9H228	Humans	Predicted (SEA)	30.1276
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	375.389
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	52.0033
Click to view 3D structure	Elastase, neutrophil expressed	A0A3L7HHY4	Cricetulus griseus	Predicted (SEA)	6.77288
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	569.389
Click to view 3D structure	Cyclin-dependent kinase 8	P49336	Humans	Predicted (SEA)	412.056
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	1069.41
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	882.966
Click to view 3D structure	G protein-coupled receptor kinase 5	P34947	Humans	Predicted (SEA)	282.593
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	196.569
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	146.824
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	1102.89
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	830.807
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	834.777
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	972.259
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	874.714
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	1065.91
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	981.679
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	833.687
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	1091.29