Arsenobetaine

Details

• Internal ID: 9845764b-4dc5-428a-9a90-74dc601d84ac
• Taxonomy: Organometallic compounds > Organometalloid compounds > Organoarsenic compounds > Tetraorganoarsonium salts
• IUPAC Name: 2-trimethylarsoniumylacetate
• InChI: InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
• InChI Key: SPTHHTGLGVZZRH-UHFFFAOYSA-N
• Popularity: 1,197 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁AsO₂
• Molecular Weight: 178.06 g/mol
• Exact Mass: 177.997499 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.07
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 64436-13-1
• 2-trimethylarsoniumylacetate
• Arsenobetaine monohydrate
• Arsenobetaine in water
• 2-(Trimethylarsonio)acetate
• UWC1LS4V3I
• (Carboxymethyl)trimethylarsonium hydroxide inner salt
• DTXSID0052833
• CHEBI:82392
• Arsonium, (carboxymethyl)trimethyl-, inner salt
• Arsonium, (carboxymethyl)trimethyl-, hydroxide, inner salt
• CCRIS 5277
• UNII-UWC1LS4V3I
• BRN 3933180
• TRIMETHYLARSONIOACETATE
• SCHEMBL160919
• 2-(trimethylarsaniumyl)acetate
• Carboxymethyl-trimethyl-arsonium
• CHEMBL2448348
• DTXCID2031376
• Tox21_304031
• NCGC00357240-01
• CAS-64436-13-1
• Arsenobetaine, purum p.a., >=95.0% (NMR)
• C19331
• Q704769
• (Carboxymethyl)trimethylarsonium hydroxide inner salt, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5612	56.12%
Caco-2	+	0.6507	65.07%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7790	77.90%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9669	96.69%
P-glycoprotein inhibitior	-	0.9825	98.25%
P-glycoprotein substrate	-	0.9824	98.24%
CYP3A4 substrate	-	0.7352	73.52%
CYP2C9 substrate	+	0.5597	55.97%
CYP2D6 substrate	-	0.8954	89.54%
CYP3A4 inhibition	-	0.9803	98.03%
CYP2C9 inhibition	-	0.9145	91.45%
CYP2C19 inhibition	-	0.9160	91.60%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.8576	85.76%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.9859	98.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5874	58.74%
Carcinogenicity (trinary)	Non-required	0.6259	62.59%
Eye corrosion	+	0.9040	90.40%
Eye irritation	+	0.9692	96.92%
Skin irritation	+	0.5190	51.90%
Skin corrosion	-	0.7055	70.55%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8399	83.99%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7964	79.64%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6483	64.83%
Acute Oral Toxicity (c)	III	0.6964	69.64%
Estrogen receptor binding	-	0.9747	97.47%
Androgen receptor binding	-	0.9148	91.48%
Thyroid receptor binding	-	0.9083	90.83%
Glucocorticoid receptor binding	-	0.9435	94.35%
Aromatase binding	-	0.9189	91.89%
PPAR gamma	-	0.9323	93.23%
Honey bee toxicity	-	0.9640	96.40%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.6302	63.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.55%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.81%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.14%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 47364
• LOTUS: LTS0066965
• wikiData: Q704769