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Showing metabocard for 2-Ethoxyethanol (HMDB0031213)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:39 UTC
Update Date2023-02-21 17:20:04 UTC
HMDB IDHMDB0031213
Secondary Accession Numbers
  • HMDB31213
Metabolite Identification
Common Name2-Ethoxyethanol
Description2-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
Data?1677000004
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031213 (2-Ethoxyethanol)


  Mrv1652303202019022D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031213 (2-Ethoxyethanol)

HMDB0031213
     RDKit          3D
2-Ethoxyethanol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5633   -0.1708   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.0366    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.7191   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    0.8861   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.3900   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -0.0049    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -1.0614   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.3667    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.7452   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -1.0389    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.4329    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    1.4472    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    1.5720   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.9554   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.9741    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.8037    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0031213 (2-Ethoxyethanol)


  Mrv1652303202019022D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031213

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCCO

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

> <INCHI_KEY>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.273253128595224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethan-1-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.2087446223333338

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121339814875743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457259649733503

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.053399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxyethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031213 (2-Ethoxyethanol)

HMDB0031213
     RDKit          3D
2-Ethoxyethanol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5633   -0.1708   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.0366    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.7191   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    0.8861   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.3900   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -0.0049    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -1.0614   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.3667    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.7452   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -1.0389    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.4329    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    1.4472    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    1.5720   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.9554   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.9741    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.8037    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0031213 (2-Ethoxyethanol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.978   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.312   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031213 (2-Ethoxyethanol)

COMPND    HMDB0031213
HETATM    1  C1  UNL     1      -2.563  -0.171  -0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.104  -0.037   0.190  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.384   0.719  -0.702  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.914   0.886  -0.297  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.679  -0.390  -0.158  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.990  -0.005   0.252  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.711  -1.061  -0.901  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.146  -0.367   0.675  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.830   0.745  -0.774  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.641  -1.039   0.279  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.101   0.433   1.185  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.977   1.447   0.690  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.471   1.572  -1.001  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.768  -0.955  -1.088  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.238  -0.974   0.684  1.00  0.00           H  
HETATM   16  H10 UNL     1       3.445  -0.804   0.597  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6   16
END
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SMILES for HMDB0031213 (2-Ethoxyethanol)

CCOCCO
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INCHI for HMDB0031213 (2-Ethoxyethanol)

InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethoxyethyl alcoholChEBI
2EEChEBI
beta-EthoxyethanolChEBI
CellosolveChEBI
Ethylene glycol ethyl etherChEBI
Ethylene glycol monoethyl etherChEBI
HOCH2CH2OC2H5ChEBI
OxitolChEBI
b-EthoxyethanolGenerator
Β-ethoxyethanolGenerator
2-Ethoxy-ethanolHMDB
2-Ethoxyethanol (cellosolve)HMDB
Athylenglykol-monoathylatherHMDB
Bikanol e 1HMDB
Bikanol e1HMDB
Cellosolve solventHMDB
Cellosolve(R)HMDB
CelosolvHMDB
Dowanol 8HMDB
Dowanol eeHMDB
Ee solventHMDB
EGEEHMDB
EmkanolHMDB
Eter monoetilico del etilenglicolHMDB
Ether monoethylique de l'ethylene-glycolHMDB
EthoxyethanolHMDB
Ethyl 2-hydroxyethyl etherHMDB
Ethyl cellosolveHMDB
Ethyl ethylene glycolHMDB
Ethyl glycolHMDB
Ethyl icinolHMDB
Ethyl-2-hydroxyethyl etherHMDB
Ethylene glycol monoethyl ether (egmee)HMDB
Ethylethylene glycolHMDB
Etoksyetylowy alkoholHMDB
ETXHMDB
Glycol ether eeHMDB
Glycol ethyl etherHMDB
Glycol monoethyl etherHMDB
HSDB 54HMDB
Hydroxy etherHMDB
Jeffersol eeHMDB
Plastiazan 60HMDB
Poly-solv eeHMDB
SolvidHMDB
SolvuloseHMDB
EthylcellosolveHMDB
Chemical FormulaC4H10O2
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
IUPAC Name2-ethoxyethan-1-ol
Traditional Name2-ethoxyethanol
CAS Registry Number110-80-5
SMILES
CCOCCO
InChI Identifier
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChI KeyZNQVEEAIQZEUHB-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-70 °CNot Available
Boiling Point135.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP-0.32Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility585 g/LALOGPS
logP-0.28ALOGPS
logP-0.21ChemAxon
logS0.81ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.05 m³·mol⁻¹ChemAxon
Polarizability10.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+117.61531661259
DarkChem[M-H]-111.75231661259
DeepCCS[M+H]+127.61230932474
DeepCCS[M-H]-124.91930932474
DeepCCS[M-2H]-161.29130932474
DeepCCS[M+Na]+135.8130932474
AllCCS[M+H]+123.932859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+128.032859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-139.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthoxyethanolCCOCCO1225.9Standard polar33892256
2-EthoxyethanolCCOCCO700.7Standard non polar33892256
2-EthoxyethanolCCOCCO709.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethoxyethanol,1TMS,isomer #1CCOCCO[Si](C)(C)C892.8Semi standard non polar33892256
2-Ethoxyethanol,1TBDMS,isomer #1CCOCCO[Si](C)(C)C(C)(C)C1101.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-053r-9000000000-5dc066ff709d1b4ac65f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-001i-9000000000-47b8fcaa1e4d030a151e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol CI-B (Non-derivatized)splash10-0006-9000000000-c8c2d9fbc9c8dd7db3452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-053r-9000000000-e5c5aa3dd9523944247f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-001i-9000000000-7964f37f6fd567c3ec162017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-053r-9000000000-5dc066ff709d1b4ac65f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-001i-9000000000-47b8fcaa1e4d030a151e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol CI-B (Non-derivatized)splash10-0006-9000000000-c8c2d9fbc9c8dd7db3452018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-053r-9000000000-e5c5aa3dd9523944247f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxyethanol EI-B (Non-derivatized)splash10-001i-9000000000-7964f37f6fd567c3ec162018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxyethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9000000000-6e3b452bbca9f2a7af822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxyethanol GC-MS (1 TMS) - 70eV, Positivesplash10-0g6r-9400000000-e4a0d7e0aa765185135f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxyethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a7i-9000000000-6f87cf327808624e89022014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 4V, positive-QTOFsplash10-006t-9000000000-f73c1d5242c0aef7d4322020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 5V, positive-QTOFsplash10-006t-9000000000-19b8f62413a7d3b11b5e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 7V, positive-QTOFsplash10-0002-9000000000-d1307c67fccce52565852020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 10V, positive-QTOFsplash10-0002-9000000000-620ed1866d42c21986bd2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 15V, positive-QTOFsplash10-0002-9000000000-6b8651882ffb9f9043fb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 17V, positive-QTOFsplash10-0002-9000000000-c91998a1b2f5044cb7f92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 20V, positive-QTOFsplash10-0002-9000000000-60ddc40626658f4d10e82020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 23V, positive-QTOFsplash10-0002-9000000000-4fdfe3e5bb40779449db2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 25V, positive-QTOFsplash10-0002-9000000000-41a4a97bed7c97824a7d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 27V, positive-QTOFsplash10-0002-9000000000-57eba3f99dbb0ffc7be72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 30V, positive-QTOFsplash10-0002-9000000000-05a027c481265dfbaf4d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 33V, positive-QTOFsplash10-0002-9000000000-3d8bda0325f1b8b478ef2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 35V, positive-QTOFsplash10-0005-9000000000-727d189c68501d15d6422020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 5V, positive-QTOFsplash10-0002-9000000000-874077494e98f2ca5a702020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 7V, positive-QTOFsplash10-0002-9000000000-70227a8253ea8e81dc972020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 10V, positive-QTOFsplash10-0002-9000000000-4ed9d64e99c627f6cf252020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 15V, positive-QTOFsplash10-0002-9000000000-ba316c4511164b604b722020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethoxyethanol QTOF 17V, positive-QTOFsplash10-0002-9000000000-ba316c4511164b604b722020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxyethanol 10V, Positive-QTOFsplash10-0006-9000000000-4b4ed053128cab59abd92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxyethanol 20V, Positive-QTOFsplash10-0007-9000000000-d06fa0d9e63a37a919c42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxyethanol 40V, Positive-QTOFsplash10-0002-9000000000-77bf305865c7403b58532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxyethanol 10V, Negative-QTOFsplash10-000i-9000000000-7d70c3f0391d65ca18502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxyethanol 20V, Negative-QTOFsplash10-000i-9000000000-ddcf5d6988eccb20911a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxyethanol 40V, Negative-QTOFsplash10-0007-9000000000-34681a8a602f97b2fbab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxyethanol 10V, Positive-QTOFsplash10-0002-9000000000-9cf170aad2b62e1f5f742021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02249
Phenol Explorer Compound IDNot Available
FooDB IDFDB003236
KNApSAcK IDNot Available
Chemspider ID13836591
KEGG Compound IDC14687
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Ethoxyethanol
METLIN IDNot Available
PubChem Compound8076
PDB IDETX
ChEBI ID46788
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1175271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). 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
  1. 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 ]
  2. 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 ]
  3. 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 ]