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Heterocyclic building blocks

Sinigrin

Also known as Myronate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate, (((E)-(1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)but-3-en-1-ylidene)amino)oxy)sulfonic acid

CAS 3952-98-5Formula C10H17NO9S2Molar mass 359.38 g/molEC 223-545-8
GHS signal word: Warning. Pictograms: Harmful or irritant 3 suppliers listed
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Sinigrin chemical structure, C10H17NO9S2, CAS 3952-98-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3952-98-5
Formula
C10H17NO9S2
Molar mass
359.38 g/mol
EC number
223-545-8
HS code
293299
Category
Heterocyclic building blocks

What is Sinigrin?

Plain description, key identifiers and synonyms

Sinigrin has been reported in Cakile arabica, Pringlea antiscorbutica, and other organisms.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate
CAS number
3952-98-5Other or deprecated CAS: 534-69-0
EC number
223-545-8
Molecular formula
C10H17NO9S2
InChIKey
PHZOWSSBXJXFOR-PTGZALFTSA-N
InChI
InChI=1S/C10H17NO9S2/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)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
Canonical SMILES
C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
Isomeric SMILES
C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

Synonyms

  • Myronate
  • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate
  • (((E)-(1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)but-3-en-1-ylidene)amino)oxy)sulfonic acid
  • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-N-sulfooxybut-3-enimidothioate
  • {[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid
  • Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-
  • Myronic acid
  • Allyl glucosinolate
  • propenyl glucosinolate
  • beta-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate]
  • 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI
  • beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)
  • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
359.38 g/molcalc.
Exact mass
359.0345 Dacalc.
LogP (octanol/water)
-1.77calc.
Topological polar surface area
166.1 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
6calc.
Heavy atoms
22calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.7calc.
Formal charge
0calc.
Stereocentres
5calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1CCOCC1

C1CCOCC1

1 ring, 6 atoms, the Tetrahydropyran ring system.

12,069 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H317May cause an allergic skin reaction.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (18)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P271Use only outdoors or in a well-ventilated area.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Sinigrin suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 3 suppliers
  • R&D Scientific Inc.
    Canada, CambridgeUnclaimed profile
    SinigrinGrade, purity and minimum order on request
    Price on request
    View
  • AvaChem Scientific LLC
    United StatesUnclaimed profile
    SinigrinGrade, purity and minimum order on request
    Price on request
    View
  • EvitaChem
    China, BeijingUnclaimed profile
    SinigrinGrade, purity and minimum order on request
    Price on request
    View

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

3 suppliers in 3 countries

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Sinigrin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Sinigrin is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Sinigrin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Sinigrin, based on the data on this page

What is Sinigrin?

Sinigrin has been reported in Cakile arabica, Pringlea antiscorbutica, and other organisms.

What is the CAS number of Sinigrin?

The CAS registry number of Sinigrin is 3952-98-5. Other or deprecated CAS numbers: 534-69-0.

What is the molecular formula and weight of Sinigrin?

The molecular formula of Sinigrin is C10H17NO9S2 and its molar mass is 359.38 g/mol.

What is Sinigrin used for?

Known uses and roles of Sinigrin include building blocks in research and laboratory.

Is Sinigrin hazardous?

Sinigrin carries the GHS signal word "Warning". Main hazards: causes skin irritation, may cause an allergic skin reaction, causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Sinigrin?

Sinigrin is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Sinigrin?

CompoundList lists 3 suppliers of Sinigrin in Canada, China and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Sinigrin?

Suppliers quote Sinigrin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Sinigrin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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