CHOLINE CHLORIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CHOLINE CHLORIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 67-48-1 |
| Regnum |
182.8252 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6209 |
| IUPAC Name | 2-hydroxyethyl(trimethyl)azanium;chloride |
| InChI | InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1 |
| InChI Key | SGMZJAMFUVOLNK-UHFFFAOYSA-M |
| Canonical SMILES | C[N+](C)(C)CCO.[Cl-] |
| Molecular Formula | C5H14NO.Cl |
| Wikipedia | Choline chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 139.623 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 46.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i I A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A A C A A A A A D h g A Y C A A M A A g A A A A A A A A A A A A A A A A A A A A A I A A A C E A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 139.076 |
| Exact Mass | 139.076 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Quaternary ammonium salts |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cholines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Choline - Tetraalkylammonium salt - 1,2-aminoalcohol - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Primary alcohol - Organooxygen compound - Amine - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation. |
From ClassyFire