2-(2-Butoxyethoxy)ethanol

Details

• Internal ID: b3df717f-0efa-4d16-8744-bc124be51429
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 2-(2-butoxyethoxy)ethanol
• SMILES (Canonical): CCCCOCCOCCO
• SMILES (Isomeric): CCCCOCCOCCO
• InChI: InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3
• InChI Key: OAYXUHPQHDHDDZ-UHFFFAOYSA-N
• Popularity: 349 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O₃
• Molecular Weight: 162.23 g/mol
• Exact Mass: 162.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• 112-34-5
• DIETHYLENE GLYCOL MONOBUTYL ETHER
• Diethylene glycol butyl ether
• Butyl carbitol
• Butoxydiglycol
• Butyl diglycol
• Butyl dioxitol
• Butyl digol
• Ethanol, 2-(2-butoxyethoxy)-
• Butoxyethoxyethanol
• BUCB
• Glycol ether DB
• Dowanol DB
• Jeffersol db
• Ektasolve DB
• Butoxydiethylene glycol
• Diglycol monobutyl ether
• O-Butyl diethylene glycol
• Diethylene glycol mono-n-butyl ether
• Butoxy diethylene glycol
• Diethylene glycol n-butyl ether
• Diethylene gylcol monobutyl ether
• Butyl Ethyl Cellosolve
• Monobutyl diethylene glycol ether
• Ethanol, 2,2'-oxybis-, monobutyl ether
• 9TB90IYC0E
• DTXSID8021519
• NSC-407762
• DTXCID001519
• RefChem:84021
• 203-961-6
• Butyldiglycol
• NSC 407762
• 2-(2-butoxyethoxy)ethan-1-ol
• MFCD00002881
• 2-(2-butoxyethoxy)-ethanol
• 2-(2-n-Butoxyethoxy)ethanol
• diethylene glycol-monobutyl ether
• Caswell No. 121B
• Caswell No. 125H
• n-Butyl carbitol
• Diethylene glycol butyl ether, >=99%
• 3,6-Dioxadecanol
• CAS-112-34-5
• CCRIS 5321
• HSDB 333
• 3,6-Dioxa-1-decanol
• EINECS 203-961-6
• UNII-9TB90IYC0E
• EPA Pesticide Chemical Code 011502
• BRN 1739225
• Butadigol
• AI3-01954
• Butyl di-icinol
• Diethylene DB
• Ethanol 2-butoxyethoxy
• Butyl Oxitol glycol ether
• 2-(n-Butoxyethoxy)ethanol
• EC 203-961-6
• SCHEMBL15619
• SCHEMBL77542
• Diethylene glycol butyl ester
• diethyleneglycol monobutylether
• diethyleneglycol n-butyl ether
• WLN: Q2O2O4
• 2-(2-Butoxyethoxy)ethanolDEB
• diethyleneglycol monobutyl ether
• SCHEMBL4401307
• SCHEMBL9415897
• CHEMBL1904721
• SCHEMBL27765956
• CHEBI:195270
• Tox21_202404
• Tox21_300084
• Ethanol,2'-oxybis-, monobutyl ether
• NSC407762
• SBB059921
• AKOS009156535
• MSK000120-100A
• Diethylene glycol monobutyl ether, 98%
• MSK000120-1000A
• NCGC00164235-01
• NCGC00164235-02
• NCGC00164235-03
• NCGC00253937-01
• NCGC00259953-01
• LS-13547
• B0699
• NS00007962
• ST50824825
• DIETHYLENE GLYCOL MONOBUTYL ETHER [MI]
• EN300-206638
• F71187
• DIETHYLENE GLYCOL MONO-N-BUTYL ETHER [HSDB]
• Diethylene glycol monobutyl ether, >=98.0% (GC)
• Q1018210
• Diethylene glycol butyl ether, SAJ special grade, >=99.0%
• Diethylene glycol butyl ether Solution in Acetonitrile, 1000ug/mL
• Diethylene glycol butyl ether Solution in Acetonitrile, 100ug/mL
• Diethylene glycol monobutyl ether, for surfactant analysis, >=99.0%

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	+	0.8571	85.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4761	47.61%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.7667	76.67%
OATP1B3 inhibitior	+	0.8987	89.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8674	86.74%
P-glycoprotein inhibitior	-	0.9755	97.55%
P-glycoprotein substrate	-	0.9380	93.80%
CYP3A4 substrate	-	0.6221	62.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7372	73.72%
CYP3A4 inhibition	-	0.9321	93.21%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.8674	86.74%
CYP2C8 inhibition	-	0.9342	93.42%
CYP inhibitory promiscuity	-	0.9581	95.81%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6974	69.74%
Eye corrosion	+	0.9317	93.17%
Eye irritation	+	0.9735	97.35%
Skin irritation	+	0.7493	74.93%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.9854	98.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6239	62.39%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5013	50.13%
skin sensitisation	-	0.5940	59.40%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7578	75.78%
Acute Oral Toxicity (c)	III	0.5158	51.58%
Estrogen receptor binding	-	0.9179	91.79%
Androgen receptor binding	-	0.8913	89.13%
Thyroid receptor binding	-	0.7892	78.92%
Glucocorticoid receptor binding	-	0.8633	86.33%
Aromatase binding	-	0.8364	83.64%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.9916	99.16%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.8693	86.93%
Fish aquatic toxicity	-	0.6017	60.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	91.52%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	89.93%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.89%	97.29%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.75%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.05%	96.95%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.84%	86.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.26%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.03%	92.86%

Plants that contains it

• Pseudocydonia sinensis

Cross-Links

• PubChem: 8177
• NPASS: NPC238135