Ethoxyacetic acid

Details

• Internal ID: 207adfcc-24ba-4cd9-ab45-97be478b509b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-ethoxyacetic acid
• InChI: InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
• InChI Key: YZGQDNOIGFBYKF-UHFFFAOYSA-N
• Popularity: 127 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₃
• Molecular Weight: 104.10 g/mol
• Exact Mass: 104.047344113 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 2-Ethoxyacetic acid
• 627-03-2
• Acetic acid, ethoxy-
• Ethoxy acetic acid
• O-Ethylglycolic acid
• Acetic acid, 2-ethoxy-
• ethoxy-acetic acid
• 2-ethoxy-acetic acid
• DTXSID7031294
• 467VW095BX
• NSC-6750
• DTXCID5011294
• CAS-627-03-2
• CCRIS 7194
• NSC 6750
• EINECS 210-978-2
• BRN 1743037
• UNII-467VW095BX
• AI3-24145
• ?Ethoxyacetic acid
• 2-Ethoxyaceticacid
• MFCD00004310
• Ethoxy-acetic acid anion
• Ethoxyacetic acid, 98%
• Glycolic acid ethyl ether
• ETHOXYACETIC ACID (EGMEE (110-80-5))
• SCHEMBL48574
• CHEMBL1159929
• YZGQDNOIGFBYKF-UHFFFAOYSA-
• AMY4062
• NSC6750
• CHEBI:173365
• STR05191
• Tox21_202431
• Tox21_303384
• AKOS000120246
• HY-W027555
• NCGC00090711-01
• NCGC00090711-02
• NCGC00257362-01
• NCGC00259980-01
• CS-0071579
• E0377
• Ethoxyacetic acid, purum, >=98.0% (GC)
• FT-0625741
• EN300-21303
• D73862
• A833937
• Q26841235
• F2191-0091
• Z104495232
• InChI=1/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9664	96.64%
Caco-2	+	0.7126	71.26%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7304	73.04%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9850	98.50%
P-glycoprotein substrate	-	0.9916	99.16%
CYP3A4 substrate	-	0.7338	73.38%
CYP2C9 substrate	+	0.6248	62.48%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.9825	98.25%
CYP2C9 inhibition	-	0.9286	92.86%
CYP2C19 inhibition	-	0.9395	93.95%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	-	0.8810	88.10%
CYP2C8 inhibition	-	0.9903	99.03%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.7246	72.46%
Eye corrosion	+	0.9827	98.27%
Eye irritation	+	0.9522	95.22%
Skin irritation	+	0.6945	69.45%
Skin corrosion	+	0.7257	72.57%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8230	82.30%
Micronuclear	-	0.9252	92.52%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6850	68.50%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6481	64.81%
Acute Oral Toxicity (c)	III	0.7067	70.67%
Estrogen receptor binding	-	0.9182	91.82%
Androgen receptor binding	-	0.9190	91.90%
Thyroid receptor binding	-	0.9182	91.82%
Glucocorticoid receptor binding	-	0.9536	95.36%
Aromatase binding	-	0.8443	84.43%
PPAR gamma	-	0.8334	83.34%
Honey bee toxicity	-	0.9647	96.47%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8655	86.55%
Fish aquatic toxicity	-	0.7248	72.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.83%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.41%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12301
• LOTUS: LTS0235537
• wikiData: Q26841235