Triclabendazole sulfoxide
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Basic information
- CAS
100648-13-3- Standard SMILES
CS(=O)c1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1- InChIKey
GABQPFWIQFRJSE-UHFFFAOYSA-N- Molecular formula
- C14H9Cl3N2O2S
- Average molar mass
- 375.7 g/mol
- Monoisotopic mass
- 373.945032
Names & identifiers
- Preferred name
- Triclabendazole sulfoxide
- IUPAC
- 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfinyl-1H-benzimidazole
- English name
- Triclabendazole sulfoxide
- Molecular formula
- C14H9Cl3N2O2S
- Molecular weight
- 375.66
Names & synonyms
Triclabendazole sulfoxide100648-13-3Tcbz-SX1H-Benzimidazole, 6-chloro-5-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-6-CHLORO-5-(2,3-DICHLOROPHENOXY)-2-(METHYLSULFINYL)-1H-BENZIMIDAZOLEKY3O5E011U5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-1H-benzimidazoleDTXSID80905640CGA-110752RefChem:191351DTXCID2013347436-chloro-5-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-1H-benzo[d]imidazole
Show more names
133009TCBZ-SOTriclabendazole Impurity ATriclabendazoleEPImpurityA-13C-d3Triclabendazole Sulfoxide StandardTriclabendazole Related Compound ATrichlorophenodithiazine sulfoxideTriclabendazole USP Related Compound A
6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfinyl-1H-benzimidazoleTriclabendazole EP Impurity A1H-Benzimidazole, 5-chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-1H-benzo[d]imidazole6-chloro-5-(2,3-dichlorophenoxy)-2-methanesulfinyl-1H-1,3-benzodiazoleC14H9Cl3N2O2STriclabendazole Impurity 2UNII-KY3O5E011U
Database identifiers
- CAS
100648-13-3- PubChem CID
- 127657
- DTXSID
DTXSID80905640- UNII
- KY3O5E011U
- EC Number
- 694-764-8
- Nikkaji
- J3.321.278J
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 431
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Collision Cross Section199.5 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
Physicochemical properties
- Melting point
- 189 ℃ · approximate 189℃ (dec.)
- Density
- 1.69 · 1.69
- storage temp.
- Refrigerator
- solubility
- Acetonitrile (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- BRN
- 5829656 · 5829656
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
- InChI
- 1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
- InChIKey
- GABQPFWIQFRJSE-UHFFFAOYSA-N
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal.
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
UsesTriclabendazole Related Compound A USP reference standard, intended for use in specified quality tests and assays as specified in the USP compendia. Also, for use with USP monograph such as Triclabendazole
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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