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21414-41-5

21414-41-5 structural image
Product Name: GLUCORAPHANIN
Formula: C12H23NO10S3
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SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye 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.
P270:Do not eat, drink or smoke when using this product.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 437.5 g/mol
XLogP3 -2.1
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 13
Rotatable Bond Count 10
Exact Mass 437.04840945 g/mol
Monoisotopic Mass 437.04840945 g/mol
Topological Polar Surface Area 236 Ų
Heavy Atom Count 26
Formal Charge 0
Complexity 593
Isotope Atom Count 0
Defined Atom Stereocenter Count 5
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Glucoraphanin is under investigation in clinical trial NCT01879878 (Pilot Study Evaluating Broccoli Sprouts in Advanced Pancreatic Cancer [POUDER Trial]).