Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Thiamine phosphate hydrochloride
RN: 16028-14-1
InChIKey: FRSZYKKDWVPUFP-UHFFFAOYSA-N

Note

  • Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate.

Molecular Formulas

  • C12-H18-N4-O4-P-S.Cl-H.Cl
  • C12-H18-N4-O4-P-S.Cl.Cl-H
  • C12-H18-N4-O4-P-S.Cl.Cl-H.2H2-O

Molecular Weight

  • 417.2521
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Results Name

  • Thiamine phosphate hydrochloride

Synonyms

  • 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazolium chloride, monohydrochloride
  • EINECS 240-168-4
  • Thiamine phosphate hydrochloride

Systematic Names

  • Thiamine hydrochloride phosphate
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, monohydrochloride

Registry Numbers

CAS Registry Number

  • 16028-14-1

System Generated Number

  • 0016028141

Molecular Formulas

Molecular Formulas

  • C12-H18-N4-O4-P-S.Cl-H.Cl
  • C12-H18-N4-O4-P-S.Cl.Cl-H
  • C12-H18-N4-O4-P-S.Cl.Cl-H.2H2-O

Molecular Formula Fragments

  • C12-H18-N4-O4-P-S
  • Cl
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C12H17N4O4PS.2ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);2*1H

InChIKey

FRSZYKKDWVPUFP-UHFFFAOYSA-N

Smiles

Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O.Cl.[Cl-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 711mg/kg (711mg/kg)   Farmaco, Edizione Pratica. Vol. 24, Pg. 712, 1969.
mouse LD50 intravenous 476mg/kg (476mg/kg)   Farmaco, Edizione Pratica. Vol. 24, Pg. 712, 1969.
rabbit LDLo intravenous 287mg/kg (287mg/kg)   Farmaco, Edizione Pratica. Vol. 24, Pg. 712, 1969.
rat LD50 intraperitoneal 1015mg/kg (1015mg/kg)   Farmaco, Edizione Pratica. Vol. 24, Pg. 712, 1969.
rat LD50 intravenous 487mg/kg (487mg/kg)   Farmaco, Edizione Pratica. Vol. 24, Pg. 712, 1969.