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Showing metabocard for 2-Ethoxyethanol (HMDB0031213)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
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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
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
Predicted Chromatographic Properties
Spectra
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 ]