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2-butoxy ethanol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCOCCO |
|---|---|
| InChI | InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3 |
| InChIKey | POAOYUHQDCAZBD-UHFFFAOYSA-N |
| Formula | C6H14O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 118.18 |
| Rotatable Bonds | 5 |
| TPSA | 29.46 |
| LogP | 0.8 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 118.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Senecio serratuloides | Asteraceae | Plantae | 2976806 |
Showing of synonyms
2-butoxy ethanol
2-Butoxyethanol
111-76-2
Butoxyethanol
Butyl glycol
Butyl cellosolve
ETHYLENE GLYCOL MONOBUTYL ETHER
Ethylene glycol butyl ether
N-Butoxyethanol
Ethanol, 2-butoxy-
Butyl oxitol
Dowanol EB
2-butoxyethan-1-ol
Glycol butyl ether
Glycol ether eb
3-Oxa-1-heptanol
Gafcol EB
2-Butoxy-1-ethanol
2-n-Butoxyethanol
Jeffersol eb
Butyl cellu-sol
O-Butyl ethylene glycol
Ektasolve EB
Chimec NR
Glycol monobutyl ether
2-Butossi-etanolo
2-Butoxy-aethanol
Butylcelosolv
Butylglycol
Butoksyetylowy alkohol
Ethylene glycol n-butyl ether
EGMBE
Monobutyl glycol ether
Monobutyl ether of ethylene glycol
Ethylene glycol mono-n-butyl ether
N-Butyl Cellosolve
Butylcellosolve
Butyl monoether glycol
Butylcelosolv [Czech]
Caswell No. 121
Beta-Butoxyethanol
Monobutyl ethylene glycol ether
Minex BDH
Ethylene glycol, monobutyl ether
Butylglycol [French,German]
2-Butoxy-aethanol [German]
Ethyleneglycol monobutyl ether
2-Hydroxyethyl n-butyl ether
2-Butossi-etanolo [Italian]
2-Butoxyethan(ol-d)
NSC 60759
CCRIS 5985
HSDB 538
Glycol ether eb acetate
Butoksyetylowy alkohol [Polish]
Eter monobutilico del etilenglicol
I0P9XEZ9WV
EINECS 203-905-0
UN2369
EPA Pesticide Chemical Code 011501
Ether monobutylique de l'ethyleneglycol
BRN 1732511
AI3-0993
DTXSID1024097
CHEBI:63921
AI3-09903
BuOCH2CH2OH
Eter monobutilico del etilenglicol [Spanish]
NSC-60759
Ether monobutylique de l'ethyleneglycol [French]
BUTYL CELLOSOLVE [MI]
DTXCID904097
2-BUTOXYETHANOL [IARC]
2-BUTOXYETHANOL [VANDF]
EC 203-905-0
EC 500-012-0
Butylcelosolv (Czech)
Butylglycol (French,German)
ETHYLENE GLYCOL MONO-N-BUTYL ETHER [HSDB]
2-BUTOXYETHANOL (IARC)
2-BUTOXY-AETHANOL (GERMAN)
2-BUTOSSI-ETANOLO (ITALIAN)
BUTOKSYETYLOWY ALKOHOL (POLISH)
Eter monobutilico del etilenglicol (Spanish)
Ether monobutylique de L'ethyleneglycol (French)
NButoxyethanol
2butoxyethanol
Butyl cellusol
2Butoxy1ethanol
3Oxa1heptanol
PolySolv EB
Ethanol, 2butoxy
Caswell No 121
OButyl ethylene glycol
GLYCOL EB
Butyl cellosolve (OSHA)
Ethylene glycol nbutyl ether
BUTOXYETHANOL [INCI]
ETHYLENE GLYCOL N-BUTYL
2-Butoxyethanol (ACGIH:OSHA)
BUTYLGLYCOL (FRENCH, GERMAN)
USEPA/OPP Pesticide Code: 011501
A13-0993
203-905-0
500-012-0
686-062-5
937-444-8
EGBE
BUCS
2-Butoxy-ethanol
9004-77-7
.beta.-Butoxyethanol
Butyglycol
2-n-Butoxy-1-ethanol
Ether alcohol
Butyl icinol
2-Butoxyethanol (ethylene glycol monobutyl ether)
Butyl 2-hydroxyethyl ether
2-BUTOXY(ETHANOL-13C2)
Ethyleneglycol-monobutyl ether
G lycol ether eb
2 -Butoxyethanol
CAS-111-76-2
SMR001253761
Butoxyethanol, 2-
Ektasolve EB solvent
Ek tasolve EB solvent
UNII-I0P9XEZ9WV
N-butoxyethanol sodium salt
Butyloxitol
Ethylene glycol mono butyl ether
EB Solvent
3-oxaheptan-1-ol
2-(n-Butoxy)ethanol
2-(1-Butyloxy) ethanol
Aethylenglycolmonobuthylaether
2-Butoxy-aethanol(GERMAN)
SCHEMBL15712
MLS002174253
MLS002454362
WLN: Q2O4
Butyglycol(FRENCH, GERMAN)
Ethylene glycol monobutyl ether (EGBE)(2-Butoxyet)
Ethylene glycol-monobutyl ether
CHEMBL284588
QSPL 003
2-BUTOXY ETHANOL (ETHYLENE GLYCOL MONOBUTYL ETHER)
Ethylene glycol butyl ether, 99%
2-butoxyethanol (butyl cellosolve)
NSC60759
Tox21_202399
Tox21_300123
MFCD00002884
Ethylene glycol butyl ether, >=99%
AKOS009028760
NCGC00090683-01
NCGC00090683-02
NCGC00090683-03
NCGC00090683-04
NCGC00090683-05
NCGC00254083-01
NCGC00259948-01
LS-13220
B0698
NS00003129
EN300-19317
C19355
Ethylene glycol butyl ether, analytical standard
Q421557
Ethylene glycol butyl ether, for synthesis, 99.0%
Ethylene glycol butyl ether, SAJ first grade, >=99.0%
Ethylene glycol butyl ether, spectrophotometric grade, >=99.0%
Ethylene glycol monobutyl ether [UN2369] [Keep away from food]
- Tata CM, Ndinteh D, et al. (2020). Fractionation and bioassay-guided isolation of antihypertensive components of Senecio serratuloides. Cogent Medicine,2020 , 7(1). [View]
Pubchem:
8133
Cas:
111-76-2
Zinc:
ZINC000001690437
Kegg Ligand:
C19355
Chebi:
63921
Nmrshiftdb2:
60021349
Chembl:
CHEMBL284588
Comptox:
DTXSID1024097
CPRiL:
54934
No scaffolds available.
Antihypertensive
Absorption
- Caco-2 (logPapp)
- -4.73
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.31
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.07
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.1
- Plasma Protein Binding
- 4.93
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.66
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.76
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.16
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.53
- Rat (Acute)
- 1.69
- Rat (Chronic Oral)
- 1.9
- Fathead Minnow
- 2.55
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 172.34
- Hydration Free Energy
- -6.5
- Log(D) at pH=7.4
- 0.32
- Log(P)
- 0.78
- Log S
- 0.01
- Log(Vapor Pressure)
- -0.56
- Melting Point
- -43.42
- pKa Acid
- 12.55
- pKa Basic
- 4.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.9014 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 3 | 0.8524 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7763 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7699 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7673 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 3 | 0.7637 |
| SKP1-like protein 1A | Q39255 | SKP1A_ARATH | Arabidopsis thaliana | 3 | 0.7618 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7526 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7509 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7458 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7447 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7368 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7286 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7285 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7265 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7250 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7222 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7197 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7197 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7182 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7173 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7146 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7137 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7120 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7111 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7086 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7071 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7040 |