Ethylene glycol monomethyl ether acetate

Details

• Internal ID: 5f629a8f-ce96-4298-b313-5d93e5180e2f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 2-methoxyethyl acetate
• InChI: InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3
• InChI Key: XLLIQLLCWZCATF-UHFFFAOYSA-N
• Popularity: 309 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₃
• Molecular Weight: 118.13 g/mol
• Exact Mass: 118.062994177 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 110-49-6
• Methyl glycol acetate
• Ethylene glycol monomethyl ether acetate
• MeCsac
• 2-Methoxyethanol acetate
• Ethanol, 2-methoxy-, acetate
• Acetic acid 2-methoxyethyl ester
• Methylglykolacetat
• METHYL CELLOSOLVE ACETATE
• Acetyl methyl cellosolve
• Methylglycolacetate
• Methylcelosolvacetat
• Methyl glycol monoacetate
• Glycol monomethyl ether acetate
• 2-Methoxyethanol, acetate
• 2-Metossietilacetato
• 2-Methoxyaethylacetat
• EGMEA
• methoxyethanol acetate
• Methylcellosolveacetate
• 2-Methyoxyethylacetate
• Ethylene glycol methyl ether acetate
• 2-Methoxy-ethyl acetaat
• beta-Methoxyethyl acetate
• Methyl cellosolye acetaat
• Acetate de methyle glycol
• Hisolve mc acetate
• Acetato di metil cellosolve
• Ethylene glycol acetate monomethyl ether
• 2-Methoxyethyle, acetate de
• Ethylene glycol methyl acetate
• Aethylenglykolmethylaetheracetat
• 2-Methoxyethylester kyseliny octove
• DTXSID2025553
• Ethylene glycol monomethyl ether monoacetate
• Glycol ether em acetate
• I62493E04O
• Acetate de L'ether monomethylique de L'ethylene-glycol
• RefChem:817668
• DTXCID205553
• 203-772-9
• .beta.-Methoxyethyl acetate
• Ethanol, 2-methoxy-, 1-acetate
• MFCD00008719
• 1-Acetoxy-2-methoxyethane
• Methylglykolacetat [German]
• Methylcelosolvacetat [Czech]
• 35126-86-4
• 2-Methoxyaethylacetat [German]
• 2-Metossietilacetato [Italian]
• CCRIS 5832
• HSDB 156
• 2-Methoxy-ethyl acetaat [Dutch]
• Methyl cellosolye acetaat [Dutch]
• Acetate de methyle glycol [French]
• EINECS 203-772-9
• UN1189
• 2-Methoxyethyle, acetate de [French]
• Acetato di metil cellosolve [Italian]
• Ethanol, methoxy-, acetate
• BRN 1700761
• Aethylenglykolmethylaetheracetat [German]
• AI3-11272
• 2-Methoxyethylester kyseliny octove [Czech]
• UNII-I62493E04O
• 2-Methoxy acetate
• Diethylene glycol methyl ether acetate
• Acetate de l'ether monomethylique de l'ethylene-glycol [French]
• SCHEMBL24200
• SCHEMBL24329
• SCHEMBL4675706
• SCHEMBL7951458
• SCHEMBL8999584
• SCHEMBL11646672
• CH3C(O)O(CH2)2OCH3
• acetic acid 2-methoxy-ethyl ester
• Acetic acid, 2-methoxyethyl ester
• 2-METHOXYETHYL ACETATE [MI]
• 2-Methoxyethyl ester of acetic acid
• MSK000076
• SBB060999
• AKOS006229757
• FE34353
• UN 1189
• DB-040924
• 2-Methoxyethyl acetate, for HPLC, >=99%
• 2-Methoxyethyl acetate, reagent grade, 98%
• M0113
• NS00002059
• ST51047081
• Methyl Cellosolve acetate;1-Acetoxy-2-methoxyethane
• Q2415195
• InChI=1/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H
• Ethylene glycol monomethyl ether acetate [UN1189] [Flammable liquid]

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9696	96.96%
Caco-2	+	0.6586	65.86%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7030	70.30%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9594	95.94%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9088	90.88%
P-glycoprotein inhibitior	-	0.9878	98.78%
P-glycoprotein substrate	-	0.9776	97.76%
CYP3A4 substrate	-	0.5999	59.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8800	88.00%
CYP3A4 inhibition	-	0.9893	98.93%
CYP2C9 inhibition	-	0.9547	95.47%
CYP2C19 inhibition	-	0.9541	95.41%
CYP2D6 inhibition	-	0.9630	96.30%
CYP1A2 inhibition	-	0.8609	86.09%
CYP2C8 inhibition	-	0.9784	97.84%
CYP inhibitory promiscuity	-	0.9729	97.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	+	0.9522	95.22%
Eye irritation	+	0.9851	98.51%
Skin irritation	-	0.5537	55.37%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8093	80.93%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.7029	70.29%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7239	72.39%
Acute Oral Toxicity (c)	III	0.8169	81.69%
Estrogen receptor binding	-	0.9422	94.22%
Androgen receptor binding	-	0.8794	87.94%
Thyroid receptor binding	-	0.9050	90.50%
Glucocorticoid receptor binding	-	0.9116	91.16%
Aromatase binding	-	0.9252	92.52%
PPAR gamma	-	0.9443	94.43%
Honey bee toxicity	-	0.8828	88.28%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.6897	68.97%

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	96.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.52%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.63%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.57%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.86%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.16%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 8054
• NPASS: NPC140812