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Showing metabocard for Triethylene glycol monobutyl ether (HMDB0341407)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:59:30 UTC
Update Date2022-09-22 18:34:54 UTC
HMDB IDHMDB0341407
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriethylene glycol monobutyl ether
Description2-[2-(2-butoxyethoxy)ethoxy]ethan-1-ol belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). 2-[2-(2-butoxyethoxy)ethoxy]ethan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341407 (Triethylene glycol monobutyl ether)


  Mrv1572004221603082D          

 14 13  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for HMDB0341407 (Triethylene glycol monobutyl ether)

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3D SDF for HMDB0341407 (Triethylene glycol monobutyl ether)

  Mrv1572004221603082D          

 14 13  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341407

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3

> <INCHI_KEY>
COBPKKZHLDDMTB-UHFFFAOYSA-N

> <FORMULA>
C10H22O4

> <MOLECULAR_WEIGHT>
206.282

> <EXACT_MASS>
206.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.987794366699504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2-butoxyethoxy)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.6643954210000003

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
55.265400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylene glycol butyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341407 (Triethylene glycol monobutyl ether)
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PDB for HMDB0341407 (Triethylene glycol monobutyl ether)
HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.947  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.280  -3.231   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.723  -4.001   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.279  -4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   13                                                       
CONECT    7    9   12                                                       
CONECT    8   10   13                                                       
CONECT    9    7   14                                                       
CONECT   10    8   14                                                       
CONECT   11    4                                                            
CONECT   12    5    7                                                       
CONECT   13    6    8                                                       
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for HMDB0341407 (Triethylene glycol monobutyl ether)
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SMILES for HMDB0341407 (Triethylene glycol monobutyl ether)
CCCCOCCOCCOCCO
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INCHI for HMDB0341407 (Triethylene glycol monobutyl ether)
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H22O4
Average Molecular Weight206.282
Monoisotopic Molecular Weight206.151809188
IUPAC Name2-[2-(2-butoxyethoxy)ethoxy]ethan-1-ol
Traditional Nametriethylene glycol butyl ether
CAS Registry NumberNot Available
SMILES
CCCCOCCOCCOCCO
InChI Identifier
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3
InChI KeyCOBPKKZHLDDMTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentPolyethylene glycols  
Alternative Parents
Substituents
  • Polyethylene glycol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.63ALOGPS
logP0.66ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity55.27 m³·mol⁻¹ChemAxon
Polarizability24.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether  10V, Positive-QTOFsplash10-0a4i-4390000000-9cb4964e255cd91541d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether  20V, Positive-QTOFsplash10-0a4i-9410000000-a4f1af09257e31a2eee32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether  40V, Positive-QTOFsplash10-0a4j-9000000000-6bf385652db9846fd6ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether  10V, Negative-QTOFsplash10-0a4i-5690000000-952c7330bdaefb4a38002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether  20V, Negative-QTOFsplash10-0a4j-9830000000-c408bfbc3f5f292723cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethylene glycol monobutyl ether  40V, Negative-QTOFsplash10-0btc-9300000000-c471e07bb5da4c872f252016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8923  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]