CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | 50% Aqueous solution: Dark brown cloudy liquid; [Sigma-Aldrich MSDS] |
|---|---|
| Boiling Point | 113 °C |
| Melting Point | 244-247 °C (as chloride salt) |
| Solubility | Soluble |
| Collision Cross Section | 117.8 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Chemical Classes | Biological Agents -> Vitamins and Derivatives |
COMPUTED DESCRIPTORS
| Molecular Weight | 104.17 g/mol |
|---|---|
| XLogP3 | -0.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 104.107539070 g/mol |
| Monoisotopic Mass | 104.107539070 g/mol |
| Topological Polar Surface Area | 20.2 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 1 |
| Complexity | 46.5 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Choline is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.