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Betaine

Athanor · official

C5H11NO2 · 117.15 g/mol

IUPAC name: 2-(trimethylazaniumyl)acetate

Also called trimethylglycine, glycine betaine, methyl donor

VitaminsMetabolites
Open in Athanor
The structure of Betaine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
2-(trimethylazaniumyl)acetate
Synonyms
trimethylglycine, glycine betaine, methyl donor
+ 37 more

oxyneurine, Trimethylglycine, Abromine, lycine, Trimethylglycocoll, Glycocoll betaine, Glycylbetaine, 2-(trimethylazaniumyl)acetate, Rubrine C, (Trimethylammonio)acetate, 2-(Trimethylammonio)Acetate, Jortaine, BETAINE, ANHYDROUS, Betaine anhydrous, trimethylammonioacetate, N,N,N-trimethylglycine, Trimethylaminoacetic acid, Glycine, trimethylbetaine, Loramine AMB 13, Trimethylaminoacetate, Acidol, Glykokollbetain, Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt, N,N,N-trimethylammonioacetate, DTXSID8022666, (Carboxymethyl)trimethylammonium hydroxide, inner salt, NSC-166511, 3SCV180C9W, FEMA NO. 4223, CHEBI:17750, 2-N,N,N-trimethylammonio acetate, NSC166511, DTXCID602666, Acidin Pepsin, AcidinPepsin, Betaine, Glycine, Stea16

Molecular formula
C5H11NO2
Empirical formula
C5H11NO2
Molecular weight
117.15 g/mol
Exact mass
117.07898
CAS number
107-43-7
PubChem CID
247
Canonical SMILES
C[N+](C)(C)CC(=O)[O-]
Isomeric SMILES
C[N+](C)(C)CC(=O)[O-]
InChI
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey
KWIUHFFTVRNATP-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance
Liquid; Dry Powder[1]
Solubility in water
In water, 6.11 × 10⁵ mg/L at 19 °C[2]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.8
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
2 computed here · PubChem 1
TPSA (Ų)
40.1
Formal charge
0
XLogP3
0.5 PubChem
Complexity
87 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C51.26%
  • H9.46%
  • N11.96%
  • O27.31%

Isotope pattern

100%117.0796.0%118.082119.084

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.56 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.55 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.02 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 117.15
  • log P ≤ 5 (Crippen): -1.56
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

This chemical does not meet GHS hazard criteria for 90.4% (274 of 303) of all reports.[3]

Storage

  • Store below 40 °C (104 °F), preferably between 15 and 30 °C (59 and 86 °F), unless otherwise specified by the manufacturer . Protect from moisture .[2]

Safety data sheets on the supplier’s page: Combi-Blocks, Key Organics/BIONET, Biorbyt.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  3. [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  4. [4]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.