2-Ethoxybutane

Details

• Internal ID: 14736762-86dd-4e5d-a694-2e32f92335ce
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 2-ethoxybutane
• SMILES (Canonical): CCC(C)OCC
• SMILES (Isomeric): CCC(C)OCC
• InChI: InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3
• InChI Key: VSCUCHUDCLERMY-UHFFFAOYSA-N
• Popularity: 55 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄O
• Molecular Weight: 102.17 g/mol
• Exact Mass: 102.104465066 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 2-ETHOXYBUTANE
• 2679-87-0
• Butane, 2-ethoxy-
• Ethyl sec-butyl ether
• Ether, sec-butyl ethyl
• FEMA No. 3131
• sec-C4H9OC2H5
• EINECS 220-234-9
• UNII-9NHX6V19XI
• BRN 1731313
• 9NHX6V19XI
• 4-01-00-01572 (Beilstein Handbook Reference)
• Aethylather
• 2-Ethoxy-Butane
• sec-butylethyl ether
• SCHEMBL157863
• FEMA 3131
• (+/-)-2-ETHOXYBUTANE
• DTXSID30863009
• VSCUCHUDCLERMY-UHFFFAOYSA-N
• sec-Butyl ethyl ether, AldrichCPR
• CAA67987
• 2-ETHOXYBUTANE, (+/-)-
• MFCD00053773
• SEC-BUTYL ETHYL ETHER [FHFI]
• BS-23838
• LS-67779
• B2399
• CS-0196425
• D88933
• Q27272785

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8063	80.63%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5645	56.45%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9339	93.39%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.9737	97.37%
CYP3A4 substrate	-	0.7484	74.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7019	70.19%
CYP3A4 inhibition	-	0.9489	94.89%
CYP2C9 inhibition	-	0.9252	92.52%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.5697	56.97%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.7441	74.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5611	56.11%
Eye corrosion	+	0.7166	71.66%
Eye irritation	+	0.9663	96.63%
Skin irritation	-	0.5921	59.21%
Skin corrosion	-	0.9968	99.68%
Ames mutagenesis	-	0.7261	72.61%
Human Ether-a-go-go-Related Gene inhibition	-	0.7314	73.14%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5903	59.03%
skin sensitisation	+	0.7568	75.68%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5947	59.47%
Acute Oral Toxicity (c)	III	0.8740	87.40%
Estrogen receptor binding	-	0.8753	87.53%
Androgen receptor binding	-	0.9206	92.06%
Thyroid receptor binding	-	0.8894	88.94%
Glucocorticoid receptor binding	-	0.9364	93.64%
Aromatase binding	-	0.9015	90.15%
PPAR gamma	-	0.8709	87.09%
Honey bee toxicity	-	0.8575	85.75%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.6974	69.74%

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	90.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.21%	97.25%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.82%	97.23%

Plants that contains it

• Basella alba
• Paederia foetida
• Pterocarpus indicus

Cross-Links

• PubChem: 17586
• NPASS: NPC78235
• LOTUS: LTS0115679
• wikiData: Q27272785