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CHEBI:49105 - thiamine hydrochloride
| Formula | C12H17N4OS.Cl.HCl |
| Net Charge | 0 |
| Average Mass | 337.276 |
| Monoisotopic Mass | 336.05784 |
| SMILES | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-] |
| InChI | InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 |
| InChIKey | DPJRMOMPQZCRJU-UHFFFAOYSA-M |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Role: | water-soluble vitamin (role) Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine. |
| Applications: | insect repellent An insecticide that acts as a repellent to insects. nutraceutical A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| thiamine hydrochloride (CHEBI:49105) has part thiamine(2+) (CHEBI:49107) |
| thiamine hydrochloride (CHEBI:49105) has role insect repellent (CHEBI:71692) |
| thiamine hydrochloride (CHEBI:49105) is a hydrochloride (CHEBI:36807) |
| thiamine hydrochloride (CHEBI:49105) is a vitamin B1 (CHEBI:26948) |
| Incoming Relation(s) |
| thiamine hydrochloride dihydrate (CHEBI:132751) has part thiamine hydrochloride (CHEBI:49105) |
| IUPAC Names |
|---|
| 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride |
| 3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride |
| Synonyms | Source |
|---|---|
| thiamine(2+) dichloride | ChemIDplus |
| thiamine chloride hydrochloride | ChemIDplus |
| thiamine HCl | ChemIDplus |
| thiaminium chloride hydrochloride | ChemIDplus |
| thiamine dichloride | ChemIDplus |
| thiamin hydrochloride | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| D02094 | KEGG DRUG |
| DBSALT000205 | DrugBank |
| FDB008416 | FooDB |
| 5967 | ChemSpider |
| Registry Numbers | Sources |
|---|---|
| Beilstein:3851771 | Beilstein |
| Beilstein:3642937 | Beilstein |
| Gmelin:31154 | Gmelin |
| Gmelin:691133 | Gmelin |
| Reaxys:17124533 | Reaxys |
| CAS:67-03-8 | ChemIDplus |
| Citations |
|---|