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Betaine
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Hydrate
- Subclass: Monohydrate
| Canonical Smiles | [O-]C(=O)C[N+](C)(C)C |
|---|---|
| InChI | InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 |
| InChIKey | KWIUHFFTVRNATP-UHFFFAOYSA-N |
| Formula | C5H11NO2 |
| HBA | 2 |
| HBD | 0 |
| MW | 117.15 |
| Rotatable Bonds | 2 |
| TPSA | 40.13 |
| LogP | -1.56 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 117.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salsola tetrandra | Chenopodiaceae | Plantae | 264975 |
Showing of synonyms
Betaine
107-43-7
Glycine betaine
Oxyneurine
Trimethylglycine
Lycine
Abromine
Trimethylglycocoll
Glycocoll betaine
Glycylbetaine
BETAINE, ANHYDROUS
Rubrine C
Jortaine
Alpha-Earleine
Trimethylammonioacetate
N,N,N-trimethylglycine
Glycine, trimethylbetaine
Loramine AMB 13
Betaine anhydrous
2-(Trimethylammonio)Acetate
(Trimethylammonio)acetate
Trimethylaminoacetate
Acidol
Glykokollbetain
2-trimethylammonioacetate
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt
GLYCINEBETAINE
AI3-24187
AI3-52598
N,N,N-trimethylammonioacetate
CHEBI:17750
BRN 3537113
HSDB 7467
(Carboxymethyl)trimethylammonium hydroxide, inner salt
EINECS 203-490-6
UNII-3SCV180C9W
NSC 166511
3SCV180C9W
DTXSID8022666
2-N,N,N-trimethylammonio acetate
1-Carboxy-N,N,N-trimethylmethanaminium hydroxide, inner salt
(trimethylammoniumyl)acetate
NSC-166511
(Carboxymethyl)trimethylammonium
DTXCID602666
EC 203-490-6
1-Carboxy-N,N,N-trimethylmethanaminium inner salt
4-04-00-02369 (Beilstein Handbook Reference)
NSC166511
Methanaminium, 1-carboxy-N,N,N-trimethyl-
BETAINE (MART.)
BETAINE [MART.]
BETAINE (USP-RS)
BETAINE [USP-RS]
Betaine, Glycine
Betaina anhidra
ATONO2 Oxygen Baby
Dr.Jucre Rebirth Activating Toner
Betaine Anhydrous For Oral Solution
203-490-6
2-(trimethylazaniumyl)acetate
Acidin-pepsin
Trimethylaminoacetic acid
Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt
Glykokollbetain [German]
MFCD00012123
Betafin
2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt
2-(trimethylamino)acetic acid
Aminocoat
Betaine (JAN)
Greenstim
FinnStim
Betafin BP
Betafin BCR
Novobetaine
.alpha.-Earleine
Hepastyl
BETAINE [JAN]
(Carboxymethyl)trimethylammonium hydroxide inner salt
FEMA NO. 4223
CAS-107-43-7
NCGC00015150-03
Trimethylglycocoll anhydride
Betaineanhydrous
.beta.ine
3mam
3ppp
Cystadane (TN)
Betaine (8CI)
Aquadew AN 100
3l6h
BETAINE [VANDF]
BETAINE [FHFI]
BETAINE [HSDB]
BETAINE [FCC]
BETAINE [MI]
BET
BETAINE [WHO-DD]
Bmse000069
Bmse000948
Bmse000997
SCHEMBL7739
CHEMBL1182
BETAINE [ORANGE BOOK]
GTPL4550
BCP21888
HY-B0710
Tox21_113511
Tox21_301159
BDBM50103520
BETAINE ANHYDROUS [EMA EPAR]
STK372904
AKOS005206774
CCG-266068
DB06756
FB37571
SDCCGMLS-0066923.P001
NCGC00178605-01
NCGC00178605-02
NCGC00178605-03
NCGC00178605-08
NCGC00255057-01
Trimethylglycine (TMG)
AS-12941
SY011295
(Carboxymethyl)trimethylammonium inner salt
B0455
NS00002774
WLN: QV1K1 & 1 & 1 & Q
C00719
D07523
EN300-301715
AB00053634_03
Methanaminium, carboxy-N,N,N-trimethyl-, inner salt
Methanaminium,N,N-trimethyl-, hydroxide, inner salt
Q10860583
Z2289798098
Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt (9CI)
- Karawya MS, Wassel GM, et al. (1971). Isolation of triacetonamine from Salsola tetrandra. Phytochemistry,1971,10(12),3303-3304. [View]
Pubchem:
247
Cas:
107-43-7
Gnps:
CCMSLIB00006365669
Kegg Ligand:
C00719
Chebi:
17750
Nmrshiftdb2:
10009018
Metabolights:
MTBLC17750
Chembl:
CHEMBL1182
Comptox:
DTXSID8022666
Drugbank:
DB06756
Bindingdb:
50103520
CPRiL:
10165
No scaffolds available.
Methylating
Absorption
- Caco-2 (logPapp)
- -5.17
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -3.700
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.010
- Plasma Protein Binding
- -3.59
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -1.690
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.630
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.630
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 0.580
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.120
- Rat (Acute)
- 2.290
- Rat (Chronic Oral)
- 1.520
- Fathead Minnow
- 2.700
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 209.710
- Hydration Free Energy
- -8.400
- Log(D) at pH=7.4
- -1.350
- Log(P)
- -3.98
- Log S
- 0.47
- Log(Vapor Pressure)
- -4.86
- Melting Point
- 240.67
- pKa Acid
- 4.35
- pKa Basic
- 3.75
No predicted protein targets found for this compound.