Triazoxide
Basic information
- CAS
72459-58-6- Standard SMILES
[O-][n+]1nc(-n2ccnc2)nc2ccc(Cl)cc21- InChIKey
IQGKIPDJXCAMSM-UHFFFAOYSA-N- Molecular formula
- C10H6ClN5O
- Average molar mass
- 247.64 g/mol
- Monoisotopic mass
- 247.0260875
Overview
Triazoxide is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of imidazoles, a N-oxide, an organochlorine compound, a member of benzotriazines and an imidazole fungicide.
Names & identifiers
- Preferred name
- Triazoxide
- IUPAC
- 7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-ium
- English name
- Triazoxide
- Molecular formula
- C10H6ClN5O
- Molecular weight
- 247.64
Names & synonyms
TriazoxideTriazoxide [ISO]BAY-SAS-92447-Chloro-3-(1H-imidazol-1-yl)-1,2,4-benzotriazine 1-oxideTRIAZOXIDE [MI]1C2N58DT4PDTXSID3058169CHEBI:833357-chloro-3-imidazol-1-yl-1,2,4-benzotriazine 1-oxide1,2,4-Benzotriazine, 7-chloro-3-(1H-imidazol-1-yl)-, 1-oxideUNII-1C2N58DT4PEINECS 276-668-4
Show more names
brioRAXIL SriazoxideGAUCHO ORGETriazoxide 0.1C17660000 TriazoxideTriazoxide in MethanolTRIAZOXID PESTANAL
RefChem:190875DTXCID903193772459-58-6Triazoxid7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-iumSCHEMBL22499SCHEMBL29409200SCHEMBL30055834
Database identifiers
- CAS
72459-58-6- PubChem CID
- 93422
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 281
Experimental & physicochemical properties
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Fungicides
Environmental transformation -> Pesticides (parent, predecessor)
Physicochemical properties
- Melting point
- 178 · 178-182 °C
- Boiling point
- 533.4 · 533.4±42.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- vapor pressure
- 1 x · 1 x 10-7 Pa (20 °C)
- Flash point
- 100 °C · >100 °C
- storage temp.
- 2 · 2-8°C
- Water Solubility
- 34 mg · 34 mg l-1 (20 °C)
- pka
- -0.16 · -0.16±0.10(Predicted)
- BRN
- 617803 · 617803
- Henry's Law Constant
- 4.6 · 4.6×105 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Major Application
- agricultureenvironmental
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H331 (41.2%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P261, P264, P270, P271, P301+P316, P304+P340, P316, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation (EC) No 33/2008
2009/860/EC, Reg. (EU) 2022/801, Reg. (EU) No 807/2011
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN2811 6.1/PG 1
- hs_code
- 29333990
- Toxicity
- LD50 in rats (mg/kg): >5000 dermally; 100-200 orally; LC50 (4hr) in rats (mg/l): 0.8-3.2 by inhalation (Dutzmann)
- risk_code
- 23/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Uses & manufacturing
Use Classification
Fungicides
Environmental transformation -> Pesticides (parent, predecessor)
Applications
UsesTriazoxide is used as a seed dressing for the control of seed-borne diseases in winter and spring barley.
UsesTriazoxide is a pesticide.
UsesFungicide.
Additional notes
DefinitionChEBI: A member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-bor e Pyrenophora graminea and Pyrenophora teres in barley.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…