Florasulam (CED0015728)

Record Information

Version

1.0

Creation Date

2016-05-22 04:44:24 UTC

Update Date

2026-08-18 21:43:30 UTC

Accession Number

CHEM017915

Identification

Common Name

Florasulam

Class

Small Molecule

Description

Florasulam is an organic compound with the chemical formula C12H8F3N5O3S and an average molecular weight of 359.28 g/mol. Florasulam belongs to the sulfanilides, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is utilized as a biocide and a herbicide (PMC11226812). Florasulam has been identified in seven recorded sources, including drinking water and water supply (drinking water), household cleaning and consumer products (match receptacles or boxes), building and construction (floors, tents or canopies), and electrical and electronic equipment (antennas, auxiliary devices, selectors). The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2,6-Difluorophenyl)-5-methoxy-8-fluoro-(1,2,4)-triazolo-(1,5C)-pyrimidine-2-sulfonamide	MeSH
N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulphonamide	Generator

Chemical Formula

C₁₂H₈F₃N₅O₃S

Average Molecular Mass

359.280 g/mol

Monoisotopic Mass

359.030 g/mol

CAS Registry Number

145701-23-1

IUPAC Name

N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

Traditional Name

N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

SMILES

COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F

InChI Identifier

InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3

InChI Key

QZXATCCPQKOEIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Triazolopyrimidine
Alkyl aryl ether
Fluorobenzene
Halobenzene
Halopyrimidine
Aryl fluoride
Aryl halide
Pyrimidine
Organosulfonic acid amide
Azole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Triazole
1,2,4-triazole
Azacycle
Organoheterocyclic compound
Ether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonamide (CHEBI:82009 )
Anilide herbicides (C18850 )

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	0.062 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.09	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.31 m³·mol⁻¹	ChemAxon
Polarizability	28.37 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0f96-3912000000-87eb654f04b16bad3cd6	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0gb9-9600000000-4101a6d59bdd393ad71e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0gb9-9300000000-e72e73a02da68dae94eb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0gb9-9600000000-29655d455f619e29926a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-1900000000-639cb41db93ea1a17323	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0gb9-4900000000-14e17d1af1077cadc4b5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-49ae2c553a757418ad48	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-c7e280478cfad0fd516a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-85d5319ea63f44ded0e4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0901000000-a49d49d5eb771d94dd38	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-ffb230dfee9793c3f5a4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-3e68009f892b1bb1401f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-b056f120b8f7d82824a2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0209000000-13e62334350a45597450	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0109000000-44ad0ba5516d720c61ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-0904000000-df3ec2db8818ebe8de1b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2902000000-d67dcede4b0d49363570	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0219000000-f34c4f3cf2452ed1632d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-7192000000-fdc194a178df6968873c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-14ce446d37d10b0d7386	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-554f5280da263d119d19	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0219000000-9fde08a93685f4c0deef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05q9-6941000000-4eb9853c399d545435b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-37bd13add60cd0a3bc5a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0902000000-df5347eb627917c94017	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0960000000-bd78e3bfb4d04d03d68a	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
2012.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
497	Floors	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
558	Match Receptables Or Boxes	Household cleaning & consumer products	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
654	Sleeve Links	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
656	Snap Fasteners	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	Acetolactate synthase	C0L093	Nicotiana tabacum	Predicted (SEA)	0.0778492
Click to view 3D structure	C-C chemokine receptor type 4	Q8MJW8	Canis lupus familiaris	Predicted (SEA)	1.47914
Click to view 3D structure	Acetolactate synthase, chloroplastic	P17597	Arabidopsis thaliana	Predicted (SEA)	0.233548
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	2305.43
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	2844.45
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	2186.32
Click to view 3D structure	RAF proto-oncogene serine/threonine-protein kinase	P04049	Humans	Predicted (SEA)	857.042
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	2381.49
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	2517.64
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	2582.41
Click to view 3D structure	Ferroportin	Q9NP59	Humans	Predicted (SEA)	25.7681
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase 20	Q9NYL2	Humans	Predicted (SEA)	1799.33
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	2272.03
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	1161.43
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	2085.89
Click to view 3D structure	Receptor-interacting serine/threonine-protein kinase 2	O43353	Humans	Predicted (SEA)	901.027
Click to view 3D structure	LIM domain kinase 2	P53671	Humans	Predicted (SEA)	606.757
Click to view 3D structure	Tyrosine-protein kinase ABL2	P42684	Humans	Predicted (SEA)	717.848
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	2513.83
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	3266.55
Click to view 3D structure	TGF-beta receptor type-1	P36897	Humans	Predicted (SEA)	992.889
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	3012.76
Click to view 3D structure	Serine/threonine-protein kinase PLK4	O00444	Humans	Predicted (SEA)	2246.65
Click to view 3D structure	Serine/threonine-protein kinase SIK2	Q9H0K1	Humans	Predicted (SEA)	889.272
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	Humans	Predicted (SEA)	1462.71