Arsenobetaine
PubChem CID: 47364
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| Compound Synonyms | ARSENOBETAINE, 64436-13-1, Arsenobetaine in water, 2-trimethylarsoniumylacetate, Arsenobetaine monohydrate, 2-(Trimethylarsonio)acetate, CCRIS 5277, UWC1LS4V3I, BRN 3933180, DTXSID0052833, (Carboxymethyl)trimethylarsonium hydroxide inner salt, Arsonium, (carboxymethyl)trimethyl-, inner salt, TRIMETHYLARSONIOACETATE, 2-(trimethylarsaniumyl)acetate, Arsonium, (carboxymethyl)trimethyl-, hydroxide, inner salt, DTXCID2031376, CHEBI:82392, UNII-UWC1LS4V3I, SCHEMBL160919, Carboxymethyl-trimethyl-arsonium, CHEMBL2448348, PCA43613, Tox21_304031, NCGC00357240-01, CAS-64436-13-1, Arsenobetaine, purum p.a., >=95.0% (NMR), Arsonium,(carboxymethyl)trimethyl-, inner salt, C19331, Q704769, (Carboxymethyl)trimethylarsonium hydroxide inner salt, 9CI, 634-697-3 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Found in algae, lobsters, sharks, etc. Arsenobetaine is an organoarsenic compound that is the main source of arsenic found in fish. It is the arsenic analogue of trimethylglycine, commonly known as betaine. The biochemistry and its biosynthesis are similar to the biosynthesis of choline and betaine. The, Besides several other arsenic compounds, such as dimethylarsine and trimethylarsine, arsenobetaine is a common substance in the marine biological systems for arsenic detoxification. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 87.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05412 |
| Iupac Name | 2-trimethylarsoniumylacetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Molecular Formula | C5H11AsO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPTHHTGLGVZZRH-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.52 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.833 |
| Synonyms | (carboxymethyl)trimethylarsonium hydroxide inner salt, (Carboxymethyl)trimethylarsonium hydroxide inner salt, 9CI, 2-(Trimethylarsonio)acetate, Arsenobetaine monohydrate, Arsonium, (carboxymethyl)trimethyl-, hydroxide, inner salt |
| Substituent Name | Carboxylic acid salt, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organic metalloid salt, Organic salt, Organooxygen compound, Organoarsenic compound, Organic metalloid moeity, Carbonyl group, Organic zwitterion, Aliphatic acyclic compound |
| Compound Name | Arsenobetaine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 177.997 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.997 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.06 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 |
| Smiles | C[As+](C)(C)CC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all