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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:41:39 UTC

Update Date

2023-02-21 17:20:04 UTC

HMDB ID

HMDB0031213

Secondary Accession Numbers

HMDB31213

Metabolite Identification

Common Name

2-Ethoxyethanol

Description

2-Ethoxyethanol is a diluent in colour additive mixtures for marking food. 2-Ethoxyethanol, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications. It is a clear, colorless, nearly odorless liquid that is miscible with water, ethanol, diethyl ether, acetone, and ethyl acetate. As with other glycol ethers, 2-ethoxyethanol has the useful property of being able to dissolve chemically diverse compounds. It will dissolve oils, resins, grease, waxes, nitrocellulose, and lacquers. This is an ideal property as a multi-purpose cleaner and therefore 2-ethoxyethanol is used in products such as varnish removers and degreasing solutions

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Ethoxyethyl alcohol	ChEBI
2EE	ChEBI
beta-Ethoxyethanol	ChEBI
Cellosolve	ChEBI
Ethylene glycol ethyl ether	ChEBI
Ethylene glycol monoethyl ether	ChEBI
HOCH2CH2OC2H5	ChEBI
Oxitol	ChEBI
b-Ethoxyethanol	Generator
Β-ethoxyethanol	Generator
2-Ethoxy-ethanol	HMDB
2-Ethoxyethanol (cellosolve)	HMDB
Athylenglykol-monoathylather	HMDB
Bikanol e 1	HMDB
Bikanol e1	HMDB
Cellosolve solvent	HMDB
Cellosolve(R)	HMDB
Celosolv	HMDB
Dowanol 8	HMDB
Dowanol ee	HMDB
Ee solvent	HMDB
EGEE	HMDB
Emkanol	HMDB
Eter monoetilico del etilenglicol	HMDB
Ether monoethylique de l'ethylene-glycol	HMDB
Ethoxyethanol	HMDB
Ethyl 2-hydroxyethyl ether	HMDB
Ethyl cellosolve	HMDB
Ethyl ethylene glycol	HMDB
Ethyl glycol	HMDB
Ethyl icinol	HMDB
Ethyl-2-hydroxyethyl ether	HMDB
Ethylene glycol monoethyl ether (egmee)	HMDB
Ethylethylene glycol	HMDB
Etoksyetylowy alkohol	HMDB
ETX	HMDB
Glycol ether ee	HMDB
Glycol ethyl ether	HMDB
Glycol monoethyl ether	HMDB
HSDB 54	HMDB
Hydroxy ether	HMDB
Jeffersol ee	HMDB
Plastiazan 60	HMDB
Poly-solv ee	HMDB
Solvid	HMDB
Solvulose	HMDB
Ethylcellosolve	HMDB

Chemical Formula

C₄H₁₀O₂

Average Molecular Weight

90.121

Monoisotopic Molecular Weight

90.068079564

IUPAC Name

2-ethoxyethan-1-ol

Traditional Name

2-ethoxyethanol

CAS Registry Number

110-80-5

SMILES

CCOCCO

InChI Identifier

InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

InChI Key

ZNQVEEAIQZEUHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:46788 )
hydroxyether (CHEBI:46788 )

Ontology

Not Available

Feces (PMID: 17314143)

Cellular substructure

Extracellular (HMDB: HMDB0031213)
Cytoplasm (HMDB: HMDB0031213)

Source

Exogenous

Exogenous (HMDB: HMDB0031213)

Food

Food (HMDB: HMDB0031213)

Endogenous

Endogenous (HMDB: HMDB0031213)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0031213)

Food and nutrition

Food and nutrition (HMDB: HMDB0031213)

Environmental role

Air pollutant (HMDB: HMDB0031213)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-70 °C	Not Available
Boiling Point	135.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000 mg/mL	Not Available
LogP	-0.32	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	585 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-0.21	ChemAxon
logS	0.81	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	24.05 m³·mol⁻¹	ChemAxon
Polarizability	10.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	117.615	31661259
DarkChem	[M-H]-	111.752	31661259
DeepCCS	[M+H]+	127.612	30932474
DeepCCS	[M-H]-	124.919	30932474
DeepCCS	[M-2H]-	161.291	30932474
DeepCCS	[M+Na]+	135.81	30932474
AllCCS	[M+H]+	123.9	32859911
AllCCS	[M+H-H2O]+	119.5	32859911
AllCCS	[M+NH4]+	128.0	32859911
AllCCS	[M+Na]+	129.1	32859911
AllCCS	[M-H]-	129.9	32859911
AllCCS	[M+Na-2H]-	134.6	32859911
AllCCS	[M+HCOO]-	139.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.28 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2107 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1130.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	333.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	97.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	206.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	287.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	337.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	668.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	208.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	909.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	437.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	277.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	137.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxyethanol	CCOCCO	1225.9	Standard polar	33892256
2-Ethoxyethanol	CCOCCO	700.7	Standard non polar	33892256
2-Ethoxyethanol	CCOCCO	709.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxyethanol,1TMS,isomer #1	CCOCCO[Si](C)(C)C	892.8	Semi standard non polar	33892256
2-Ethoxyethanol,1TBDMS,isomer #1	CCOCCO[Si](C)(C)C(C)(C)C	1101.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-053r-9000000000-5dc066ff709d1b4ac65f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-001i-9000000000-47b8fcaa1e4d030a151e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol CI-B (Non-derivatized)	splash10-0006-9000000000-c8c2d9fbc9c8dd7db345	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-053r-9000000000-e5c5aa3dd9523944247f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-001i-9000000000-7964f37f6fd567c3ec16	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-053r-9000000000-5dc066ff709d1b4ac65f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-001i-9000000000-47b8fcaa1e4d030a151e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol CI-B (Non-derivatized)	splash10-0006-9000000000-c8c2d9fbc9c8dd7db345	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-053r-9000000000-e5c5aa3dd9523944247f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)	splash10-001i-9000000000-7964f37f6fd567c3ec16	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxyethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-005a-9000000000-6e3b452bbca9f2a7af82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxyethanol GC-MS (1 TMS) - 70eV, Positive	splash10-0g6r-9400000000-e4a0d7e0aa765185135f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxyethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a7i-9000000000-6f87cf327808624e8902	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 4V, positive-QTOF	splash10-006t-9000000000-f73c1d5242c0aef7d432	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 5V, positive-QTOF	splash10-006t-9000000000-19b8f62413a7d3b11b5e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 7V, positive-QTOF	splash10-0002-9000000000-d1307c67fccce5256585	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 10V, positive-QTOF	splash10-0002-9000000000-620ed1866d42c21986bd	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 15V, positive-QTOF	splash10-0002-9000000000-6b8651882ffb9f9043fb	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 17V, positive-QTOF	splash10-0002-9000000000-c91998a1b2f5044cb7f9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 20V, positive-QTOF	splash10-0002-9000000000-60ddc40626658f4d10e8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 23V, positive-QTOF	splash10-0002-9000000000-4fdfe3e5bb40779449db	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 25V, positive-QTOF	splash10-0002-9000000000-41a4a97bed7c97824a7d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 27V, positive-QTOF	splash10-0002-9000000000-57eba3f99dbb0ffc7be7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 30V, positive-QTOF	splash10-0002-9000000000-05a027c481265dfbaf4d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 33V, positive-QTOF	splash10-0002-9000000000-3d8bda0325f1b8b478ef	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 35V, positive-QTOF	splash10-0005-9000000000-727d189c68501d15d642	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 5V, positive-QTOF	splash10-0002-9000000000-874077494e98f2ca5a70	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 7V, positive-QTOF	splash10-0002-9000000000-70227a8253ea8e81dc97	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 10V, positive-QTOF	splash10-0002-9000000000-4ed9d64e99c627f6cf25	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 15V, positive-QTOF	splash10-0002-9000000000-ba316c4511164b604b72	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 17V, positive-QTOF	splash10-0002-9000000000-ba316c4511164b604b72	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxyethanol 10V, Positive-QTOF	splash10-0006-9000000000-4b4ed053128cab59abd9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxyethanol 20V, Positive-QTOF	splash10-0007-9000000000-d06fa0d9e63a37a919c4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxyethanol 40V, Positive-QTOF	splash10-0002-9000000000-77bf305865c7403b5853	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxyethanol 10V, Negative-QTOF	splash10-000i-9000000000-7d70c3f0391d65ca1850	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxyethanol 20V, Negative-QTOF	splash10-000i-9000000000-ddcf5d6988eccb20911a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxyethanol 40V, Negative-QTOF	splash10-0007-9000000000-34681a8a602f97b2fbab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxyethanol 10V, Positive-QTOF	splash10-0002-9000000000-9cf170aad2b62e1f5f74	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02249

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003236

KNApSAcK ID

Not Available

Chemspider ID

13836591

KEGG Compound ID

C14687

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Ethoxyethanol

METLIN ID

Not Available

PubChem Compound

8076

PDB ID

ETX

ChEBI ID

46788

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1175271

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Alcohol dehydrogenase 1C

General function:: Involved in zinc ion binding
Specific function:: Not Available
Gene Name:: ADH1C
Uniprot ID:: P00326
Molecular weight:: 39867.27

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Showing metabocard for 2-Ethoxyethanol (HMDB0031213)

MOL for HMDB0031213 (2-Ethoxyethanol)

3D MOL for HMDB0031213 (2-Ethoxyethanol)

3D SDF for HMDB0031213 (2-Ethoxyethanol)

3D-SDF for HMDB0031213 (2-Ethoxyethanol)

PDB for HMDB0031213 (2-Ethoxyethanol)

3D PDB for HMDB0031213 (2-Ethoxyethanol)

SMILES for HMDB0031213 (2-Ethoxyethanol)

INCHI for HMDB0031213 (2-Ethoxyethanol)

Structure for HMDB0031213 (2-Ethoxyethanol)

3D Structure for HMDB0031213 (2-Ethoxyethanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References