Diethylene Glycol Monoethyl Ether

Details

• Internal ID: 152d89d7-81d5-42d4-a0ae-3b3b094d727e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 2-(2-ethoxyethoxy)ethanol
• SMILES (Canonical): CCOCCOCCO
• SMILES (Isomeric): CCOCCOCCO
• InChI: InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3
• InChI Key: XXJWXESWEXIICW-UHFFFAOYSA-N
• Popularity: 1,389 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄O₃
• Molecular Weight: 134.17 g/mol
• Exact Mass: 134.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 2-(2-Ethoxyethoxy)ethanol
• 111-90-0
• CARBITOL
• Transcutol
• Ethoxydiglycol
• Ethyl carbitol
• Dioxitol
• Ethoxy diglycol
• Carbitol solvent
• Solvolsol
• Ethyl digol
• Diethylene glycol ethyl ether
• Ethanol, 2-(2-ethoxyethoxy)-
• Carbitol cellosolve
• Losungsmittel apv
• Dowanol DE
• Ethyl diethylene glycol
• Diglycol monoethyl ether
• 3,6-Dioxa-1-octanol
• DEGMEE
• Ektasolve DE
• Dowanol 17
• Karbitol
• 2-(2-Ethoxyethoxy) ethanol
• Diethyleneglycol monoethyl ether
• Ethylene diglycol monoethyl ether
• Monoethyl ether of diethylene glycol
• Aethyldiaethylenglycol
• DTXSID2021941
• 3,6-Dioxaoctan-1-ol
• Ethanol, 2,2'-oxybis-, monoethyl ether
• NSC-408451
• PM 1799
• A1A1I8X02B
• DTXCID501941
• CHEBI:40572
• ethylcarbitol
• DEGEE
• RefChem:5749
• 2-(beta-Ethoxyethoxy)ethanol
• 203-919-7
• 2(2-Ethoxyethoxy)ethanol
• Transcutol P
• 3,6-Dioxa-1-oktanol
• MFCD00002872
• 2-(2-ethoxyethoxy)ethan-1-ol
• 2-(Ethoxyethoxy)ethanol
• diethylene glycol-monoethyl ether
• Diethylene glycol monoethyl ether [NF]
• Karbitol [Czech]
• 149818-01-9
• 2-(2-Ethoxyethoxy)-ethanol
• Diethylene glycol monoethyl ether (NF)
• Acetamide, N-5-(1,2-dihydroxyethyl)-4-hydroxy-3-pyrrolidinyl-, monohydrochloride, 3S-3.alpha.,4.beta
• AE3
• CAS-111-90-0
• HSDB 51
• Aethyldiaethylenglycol [German]
• 3,6-Dioxa-1-oktanol [Czech]
• EINECS 203-919-7
• NSC 408451
• BRN 1736441
• UNII-A1A1I8X02B
• Ethyldiglycol
• Diethoxol
• Diethylene glycol monoethyl ether; 2-(2-Ethoxyethoxy)ethanol
• AI3-01740
• O-Ethyldigol
• Eastman DE
• Ethyl Di-Icinol
• (Ethoxyethoxy)ethanol
• 2-(2ethoxyethoxy)ethanol
• PEG-3EO
• EC 203-919-7
• diethyleneglycolmonoethylether
• 1-Hydroxy-3,6-dioxaoctane
• SCHEMBL16399
• SCHEMBL37685
• diethyleneglycol monoethylether
• SCHEMBL187893
• WLN: Q2O2O2
• 2-(2-ethoxy-ethoxy)-ethanol
• SCHEMBL1436632
• SCHEMBL2194370
• SCHEMBL9550981
• SCHEMBL9866587
• Di(ethylene glycol) ethyl ether
• 2-(.beta.-Ethoxyethoxy)ethanol
• 2-(2-ETHOXY) ETHANOL
• CHEMBL1230841
• Polyethylene glycol-3-ethoxylate
• SCHEMBL27077155
• MSK2599
• Tox21_200413
• Tox21_300080
• Ethanol,2'-oxybis-, monoethyl ether
• MSK2599-100M
• NSC408451
• SBB060178
• STL453580
• AKOS009031390
• MSK2599-1000M
• FE37065
• Ehanol, 2,2'-oxybis-, monoethyl ether
• NCGC00247898-01
• NCGC00247898-02
• NCGC00254003-01
• NCGC00257967-01
• Di(ethylene glycol) ethyl ether, >=99%
• MSK2599-1000
• Diethylene glycol monoethyl ether, >=99%
• CS-0015134
• E0048
• NS00004749
• ST51046410
• DIETHYLENE GLYCOL MONOETHYL ETHER [II]
• DIETHYLENE GLYCOL MONOETHYL ETHER [MI]
• EN300-19319
• D08904
• D72502
• DIETHYLENE GLYCOL MONOETHYL ETHER [HSDB]
• DIETHYLENE GLYCOL MONOETHYL ETHER [USP-RS]
• DIETHYLENE GLYCOL MONOETHYL ETHER [WHO-DD]
• Q416399
• DIETHYLENE GLYCOL MONOETHYL ETHER [EP MONOGRAPH]
• Diethylene glycol monoethyl ether, ReagentPlus(R), 99%
• Diethylene glycol monoethyl ether, SAJ first grade, >=98.0%
• Diethylene glycol monoethyl ether Solution in Methanol, 1000?g/mL
• Diethylene glycol monoethyl ether Solution in Methanol, 1000ug/mL
• Diethylene glycol monoethyl ether Solution in Methanol, 100ug/mL
• Diethylene glycol monoethyl ether, Vetec(TM) reagent grade, 99%
• Diethylene glycol monoethyl ether, United States Pharmacopeia (USP) Reference Standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9695	96.95%
Caco-2	+	0.9042	90.42%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5000	50.00%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8520	85.20%
OATP1B3 inhibitior	+	0.8998	89.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9259	92.59%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9771	97.71%
CYP3A4 substrate	-	0.6577	65.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7761	77.61%
CYP3A4 inhibition	-	0.9204	92.04%
CYP2C9 inhibition	-	0.8974	89.74%
CYP2C19 inhibition	-	0.8886	88.86%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.8835	88.35%
CYP2C8 inhibition	-	0.9760	97.60%
CYP inhibitory promiscuity	-	0.9531	95.31%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7100	71.00%
Eye corrosion	+	0.8751	87.51%
Eye irritation	+	0.9814	98.14%
Skin irritation	+	0.8141	81.41%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6561	65.61%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5447	54.47%
skin sensitisation	-	0.5593	55.93%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7582	75.82%
Acute Oral Toxicity (c)	III	0.5101	51.01%
Estrogen receptor binding	-	0.9225	92.25%
Androgen receptor binding	-	0.9196	91.96%
Thyroid receptor binding	-	0.8355	83.55%
Glucocorticoid receptor binding	-	0.8739	87.39%
Aromatase binding	-	0.8729	87.29%
PPAR gamma	-	0.8791	87.91%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.7596	75.96%

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	91.47%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	89.84%	87.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.66%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.78%	86.92%

Plants that contains it

• Citrus × aurantium
• Citrus trifoliata

Cross-Links

• PubChem: 8146
• NPASS: NPC237965