556-27-4
Product Name:
Alliin
Formula:
C6H11NO3S
Synonyms:
(S)-S-Allyl-L -cysteine sulfoxide;(S)-L -3-(Allylsulfinyl)alanine;S-Allyl-L -cysteine sulfoxide;L -Alliin;3-(2-Propenylsulfinyl)-L -alanine
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 134.5 Ų [M+Na]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
|---|
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 177.22 g/mol |
|---|---|
| XLogP3 | -3.5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 177.04596439 g/mol |
| Monoisotopic Mass | 177.04596439 g/mol |
| Topological Polar Surface Area | 99.6 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 181 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-(Allylsulphinyl)-L-alanine is a L-alpha-amino acid.