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Substance Name: Sinigrin
RN: 3952-98-5
UNII: 50UM64RMBJ
InChIKey: QKFAFSGJTMHRRY-FVDOMRANSA-M

Note

  • Glucosinate in mustard seeds etc.

Classification Codes

  • Mutation Data
  • Reproductive Effect

Molecular Formula

  • C10-H17-N-O9-S2.K

Molecular Weight

  • 397.4644
 
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Names and Synonyms

Name of Substance

  • Sinigrin

Synonyms

  • 2-Propenyl glucosinolate
  • Allyl glucosinolate
  • CCRIS 3715
  • EINECS 223-545-8
  • Glucoside of allyl isothiocyanate
  • NSC 407279
  • NSC 90774
  • Sinigrin
  • UNII-50UM64RMBJ

Systematic Names

  • beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate), monopotassium salt (9CI)
  • Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D- (8CI)
  • Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogensulfate), monopotassium salt, beta-D-
  • Potassium 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate
  • Sinigrin

Registry Numbers

CAS Registry Number

  • 3952-98-5

FDA UNII

  • 50UM64RMBJ

Related Registry Number

  • 534-69-0 (Parent)

System Generated Number

  • 0003952985

Molecular Formulas

Molecular Formula

  • C10-H17-N-O9-S2.K

Molecular Formula Fragments

  • C10-H17-N-O9-S2
  • COMPONENT
  • K

Structure Descriptors

InChI

1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6-;/t5-,7-,8+,9-,10+;/m1./s1

InChIKey

QKFAFSGJTMHRRY-FVDOMRANSA-M

Smiles

[K+].OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)[O-])\CC=C)[C@H](O)[C@@H](O)[C@@H]1O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -4.180 (none)   EST
Atmospheric OH Rate Constant 1.96E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.