2-Butoxyethanol

Details

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Internal ID e7b34ec9-5fcb-4520-ac8c-3e86ebc3ada5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
IUPAC Name 2-butoxyethanol
SMILES (Canonical) CCCCOCCO
SMILES (Isomeric) CCCCOCCO
InChI InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
InChI Key POAOYUHQDCAZBD-UHFFFAOYSA-N
Popularity 2,140 references in papers

Physical and Chemical Properties

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Molecular Formula C6H14O2
Molecular Weight 118.17 g/mol
Exact Mass 118.099379685 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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111-76-2
ETHYLENE GLYCOL MONOBUTYL ETHER
Butyl glycol
Butyl cellosolve
Butoxyethanol
n-Butoxyethanol
Ethanol, 2-butoxy-
Ethylene glycol butyl ether
Butyl oxitol
Dowanol EB
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Butoxyethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9802 98.02%
Caco-2 + 0.9133 91.33%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5133 51.33%
OATP2B1 inhibitior - 0.8536 85.36%
OATP1B1 inhibitior + 0.8107 81.07%
OATP1B3 inhibitior + 0.8898 88.98%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9400 94.00%
P-glycoprotein inhibitior - 0.9873 98.73%
P-glycoprotein substrate - 0.9468 94.68%
CYP3A4 substrate - 0.6378 63.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7372 73.72%
CYP3A4 inhibition - 0.9496 94.96%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.8749 87.49%
CYP2D6 inhibition - 0.9446 94.46%
CYP1A2 inhibition - 0.8227 82.27%
CYP2C8 inhibition - 0.9381 93.81%
CYP inhibitory promiscuity - 0.9576 95.76%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.6951 69.51%
Eye corrosion + 0.9883 98.83%
Eye irritation + 0.9927 99.27%
Skin irritation + 0.8571 85.71%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6464 64.64%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5112 51.12%
skin sensitisation + 0.6375 63.75%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.7785 77.85%
Acute Oral Toxicity (c) III 0.4377 43.77%
Estrogen receptor binding - 0.9594 95.94%
Androgen receptor binding - 0.8851 88.51%
Thyroid receptor binding - 0.8132 81.32%
Glucocorticoid receptor binding - 0.8920 89.20%
Aromatase binding - 0.8919 89.19%
PPAR gamma - 0.8804 88.04%
Honey bee toxicity - 0.9923 99.23%
Biodegradation + 0.8750 87.50%
Crustacea aquatic toxicity - 0.8693 86.93%
Fish aquatic toxicity - 0.6979 69.79%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 10000 nM
6309.6 nM
10000 nM
6309.6 nM
Potency
Potency
Potency
Potency
via CMAUP
via CMAUP
via CMAUP
via CMAUP

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 91.25% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.32% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.47% 97.29%
CHEMBL2581 P07339 Cathepsin D 89.30% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 86.90% 93.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.13% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.10% 96.95%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.84% 86.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.34% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Bidens pilosa
Chaenomeles sinensis
Vitex agnus-castus

Cross-Links

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PubChem 8133
NPASS NPC128335
ChEMBL CHEMBL284588
LOTUS LTS0060347
wikiData Q421557