Florasulam
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Basic Info
| Common Name | Florasulam(F05795) |
| 2D Structure | |
| FRCD ID | F05795 |
| CAS Number | 145701-23-1 |
| PubChem CID | 11700495 |
| Formula | C12H8F3N5O3S |
| IUPAC Name | N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide |
| InChI Key | QZXATCCPQKOEIH-UHFFFAOYSA-N |
| InChI | 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 |
| Canonical SMILES | COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F |
| Isomeric SMILES | COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F |
| Synonyms |
Florasulam
145701-23-1
N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
UNII-00A64ZX8NB
00A64ZX8NB
CHEBI:82009
A1-01909
Kantor
Primus
Florasulam [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Sulfanilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfanilides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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 |
| Description | This compound 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 359.283 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Complexity | 541 |
| Monoisotopic Mass | 359.03 |
| Exact Mass | 359.03 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5000 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2- | 0.5137 |
| P-glycoprotein Substrate | Non-substrate | 0.8090 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6939 |
| Non-inhibitor | 0.8796 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8640 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4504 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5432 |
| CYP450 2D6 Substrate | Non-substrate | 0.8081 |
| CYP450 3A4 Substrate | Non-substrate | 0.5533 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5299 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5077 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8839 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5782 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5715 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5952 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8834 |
| Non-inhibitor | 0.7746 | |
| AMES Toxicity | Non AMES toxic | 0.6653 |
| Carcinogens | Non-carcinogens | 0.7380 |
| Fish Toxicity | High FHMT | 0.9883 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8560 |
| Honey Bee Toxicity | Low HBT | 0.8573 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6546 |
| Carcinogenicity (Three-class) | Non-required | 0.6151 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6568 | LogS |
| Caco-2 Permeability | 1.1445 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3739 | LD50, mol/kg |
| Fish Toxicity | 1.6050 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5624 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Others (2) | 1011990 | European Union | 0.01* | 06/07/2014 | |
| (b) bovine (American buffalo, Banteng, Buffalo, European buffalo/wisent, Gayal, Yak (domestic), Zebu, Hybrids of genera Bison, Bos, Bubalus and Poëphagus,) | 1012000 | European Union | 0.01* | 06/07/2014 | |
| Muscle | 1012010 | European Union | 0.01* | 06/07/2014 | |
| Fat | 1012020 | European Union | 0.01* | 06/07/2014 | |
| Liver | 1012030 | European Union | 0.01* | 06/07/2014 | |
| Kidney | 1012040 | European Union | 0.01* | 06/07/2014 | |
| Edible offals (other than liver and kidney) | 1012050 | European Union | 0.01* | 06/07/2014 | |
| Others (2) | 1012990 | European Union | 0.01* | 06/07/2014 | |
| (c) sheep (Mouflon (farmed),) | 1013000 | European Union | 0.01* | 06/07/2014 | |
| Muscle | 1013010 | European Union | 0.01* | 06/07/2014 | |
| Fat | 1013020 | European Union | 0.01* | 06/07/2014 | |
| Liver | 1013030 | European Union | 0.01* | 06/07/2014 | |
| Kidney | 1013040 | European Union | 0.01* | 06/07/2014 | |
| Edible offals (other than liver and kidney) | 1013050 | European Union | 0.01* | 06/07/2014 | |
| Others (2) | 1013990 | European Union | 0.01* | 06/07/2014 | |
| d) goat | 1014000 | European Union | 0.01* | 06/07/2014 | |
| Muscle | 1014010 | European Union | 0.01* | 06/07/2014 | |
| Fat | 1014020 | European Union | 0.01* | 06/07/2014 | |
| Liver | 1014030 | European Union | 0.01* | 06/07/2014 | |
| Kidney | 1014040 | European Union | 0.01* | 06/07/2014 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Determination and study on residue and dissipation of florasulam in wheat andsoil under field conditions. | Bull Environ Contam Toxicol | 2013 Mar | 23238823 |
| Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides. | Bioorg Med Chem | 2009 Jun 15 | 19464188 |
| Rapid analysis of triazolopyrimidine sulfoanilide herbicides in waters and soils by high-performance liquid chromatography with UV detection using a C18monolithic column. | J Sep Sci | 2007 Jan | 17313135 |
| Analysis of pesticides in soy milk combining solid-phase extraction and capillaryelectrophoresis-mass spectrometry. | J Sep Sci | 2005 Jun | 16013821 |
| Analysis of triazolopyrimidine herbicides in soils using field-enhanced sampleinjection-coelectroosmotic capillary electrophoresis combined with solid-phaseextraction. | J Chromatogr A | 2005 Dec 30 | 16212970 |
| Determination of herbicides in mineral and stagnant waters at ng/L levels usingcapillary electrophoresis and UV detection combined with solid-phase extractionand sample stacking. | J Chromatogr A | 2005 Apr 8 | 15861801 |
| Establishment of the baseline sensitivity and monitoring response of Papaverrhoeas populations to florasulam. | Pest Manag Sci | 2002 Sep | 12233189 |
| Selectivity of florasulam in 4 grass species during the seed harvest year. | Meded Rijksuniv Gent Fak Landbouwkd Toegep Biol Wet | 2001 | 12425099 |
| Effect of temperature and moisture on the degradation and sorption of florasulam and 5-hydroxyflorasulam in soil. | J Agric Food Chem | 2000 Oct | 11052731 |
| Photolytic degradation of florasulam on soil and in water. | J Agric Food Chem | 2000 Aug | 10956175 |