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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:14:39 UTC

Update Date

2021-09-26 22:51:30 UTC

HMDB ID

HMDB0244047

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1,3,3-Tetraethoxypropane

Description

1,1,3,3-Tetraethoxypropane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Based on a literature review a significant number of articles have been published on 1,1,3,3-Tetraethoxypropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,3,3-tetraethoxypropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,3,3-Tetraethoxypropane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244047
     RDKit          3D
1,1,3,3-Tetraethoxypropane
 39 38  0  0  0  0  0  0  0  0999 V2000
    4.4346    0.8199    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.6023    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.1359    1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3563    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.3739    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.2234    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.0577    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -1.3891    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -0.6702    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    0.7502   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.8936   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    2.3954   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -1.7220    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2685   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.0025   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    0.2310    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    1.8840    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.5202    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.6392    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.2410   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.1127   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.0285    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.4561    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.8680    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -2.4856    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.3835    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -0.6140   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    0.3594    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -1.2354    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.6978   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    1.6882   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    2.1834   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    3.4947   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    1.9622   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -3.3879   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.9661   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.9529   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -2.7406   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -2.0568   -0.6532 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

  Mrv1652309102123142D          

 15 14  0  0  0  0            999 V2000
    0.6547    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    1.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    2.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -0.5494    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244047

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(CC(OCC)OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O4/c1-5-12-10(13-6-2)9-11(14-7-3)15-8-4/h10-11H,5-9H2,1-4H3

> <INCHI_KEY>
KVJHGPAAOUGYJX-UHFFFAOYSA-N

> <FORMULA>
C11H24O4

> <MOLECULAR_WEIGHT>
220.309

> <EXACT_MASS>
220.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.59204613888756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,3,3-tetraethoxypropane

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.7589406943333334

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7143351881897355

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
59.064400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,3,3-tetraethoxypropane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244047
     RDKit          3D
1,1,3,3-Tetraethoxypropane
 39 38  0  0  0  0  0  0  0  0999 V2000
    4.4346    0.8199    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.6023    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.1359    1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3563    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.3739    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.2234    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.0577    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -1.3891    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -0.6702    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    0.7502   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.8936   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    2.3954   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -1.7220    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2685   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.0025   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    0.2310    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    1.8840    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.5202    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.6392    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.2410   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.1127   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.0285    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.4561    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.8680    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -2.4856    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.3835    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -0.6140   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    0.3594    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -1.2354    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.6978   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    1.6882   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    2.1834   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    3.4947   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    1.9622   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -3.3879   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.9661   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.9529   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -2.7406   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -2.0568   -0.6532 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.222   6.014   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.265   5.615   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.664   4.127   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.425   3.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.913   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.001   2.348   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.489   2.747   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.888   4.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.799   5.323   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.603   0.861   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.462   0.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.063  -1.026   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.026   1.551   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.115   0.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.717  -1.026   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0244047
HETATM    1  C1  UNL     1       4.435   0.820   1.644  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.224   0.602   0.772  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.244  -0.136   1.392  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.110  -0.356   0.608  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.045   0.374   1.293  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.352   0.223   0.552  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.778  -1.058   0.421  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.009  -1.389   0.899  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.176  -0.670   0.315  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.130   0.750  -0.728  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.884   1.894  -0.951  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.576   2.395  -2.348  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.920  -1.722   0.545  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.918  -2.269  -0.713  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.246  -2.003  -1.390  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.293   0.231   1.247  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.762   1.884   1.663  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.212   0.520   2.697  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.817   1.639   0.565  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.576   0.241  -0.191  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.233   0.113  -0.388  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.077   0.029   2.333  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.196   1.456   1.314  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.095   0.868   1.049  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.153  -2.486   0.651  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.042  -1.383   2.022  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.044  -0.614  -0.785  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.308   0.359   0.692  1.00  0.00           H  
HETATM   29  H14 UNL     1      -5.100  -1.235   0.550  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.594   2.698  -0.219  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.964   1.688  -0.822  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.502   2.183  -2.604  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.689   3.495  -2.416  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.278   1.962  -3.078  1.00  0.00           H  
HETATM   35  H20 UNL     1       0.852  -3.388  -0.557  1.00  0.00           H  
HETATM   36  H21 UNL     1       0.063  -1.966  -1.354  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.264  -0.953  -1.801  1.00  0.00           H  
HETATM   38  H23 UNL     1       2.363  -2.741  -2.226  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.070  -2.057  -0.653  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4
CONECT    4    5   13   21
CONECT    5    6   22   23
CONECT    6    7   10   24
CONECT    7    8
CONECT    8    9   25   26
CONECT    9   27   28   29
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   32   33   34
CONECT   13   14
CONECT   14   15   35   36
CONECT   15   37   38   39
END

HMDB0244047
     RDKit          3D
1,1,3,3-Tetraethoxypropane
 39 38  0  0  0  0  0  0  0  0999 V2000
    4.4346    0.8199    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.6023    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.1359    1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3563    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.3739    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.2234    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.0577    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -1.3891    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -0.6702    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    0.7502   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.8936   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    2.3954   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -1.7220    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2685   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.0025   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    0.2310    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    1.8840    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.5202    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.6392    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.2410   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.1127   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.0285    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.4561    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.8680    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -2.4856    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.3835    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -0.6140   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    0.3594    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -1.2354    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.6978   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    1.6882   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    2.1834   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    3.4947   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    1.9622   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -3.3879   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.9661   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.9529   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -2.7406   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -2.0568   -0.6532 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₂₄O₄

Average Molecular Weight

220.309

Monoisotopic Molecular Weight

220.167459253

IUPAC Name

1,1,3,3-tetraethoxypropane

Traditional Name

1,1,3,3-tetraethoxypropane

CAS Registry Number

Not Available

SMILES

CCOC(CC(OCC)OCC)OCC

InChI Identifier

InChI=1S/C11H24O4/c1-5-12-10(13-6-2)9-11(14-7-3)15-8-4/h10-11H,5-9H2,1-4H3

InChI Key

KVJHGPAAOUGYJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.63	ALOGPS
logP	1.76	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	59.06 m³·mol⁻¹	ChemAxon
Polarizability	25.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	151.716	30932474
DeepCCS	[M-H]-	148.603	30932474
DeepCCS	[M-2H]-	185.183	30932474
DeepCCS	[M+Na]+	160.846	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	153.1	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	156.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1,3,3-Tetraethoxypropane	CCOC(CC(OCC)OCC)OCC	1368.1	Standard polar	33892256
1,1,3,3-Tetraethoxypropane	CCOC(CC(OCC)OCC)OCC	1266.1	Standard non polar	33892256
1,1,3,3-Tetraethoxypropane	CCOC(CC(OCC)OCC)OCC	1323.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,3,3-Tetraethoxypropane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-5900000000-3d1470b1fc1045e45a95	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,3,3-Tetraethoxypropane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,3,3-Tetraethoxypropane 10V, Positive-QTOF	splash10-00di-0490000000-0766464902d92c5d7359	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,3,3-Tetraethoxypropane 20V, Positive-QTOF	splash10-00fr-3950000000-eeaa4b560ec642d9f174	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,3,3-Tetraethoxypropane 40V, Positive-QTOF	splash10-059t-8910000000-0638cb877df133bcea45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,3,3-Tetraethoxypropane 10V, Negative-QTOF	splash10-014i-2890000000-4be675ec8b10e367e855	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,3,3-Tetraethoxypropane 20V, Negative-QTOF	splash10-0006-9000000000-9618c549aa7d1e31509f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,3,3-Tetraethoxypropane 40V, Negative-QTOF	splash10-00dr-9000000000-310669422063bca81aea	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

60492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,1,3,3-Tetraethoxypropane (HMDB0244047)

MOL for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

3D MOL for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

3D SDF for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

3D-SDF for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

PDB for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

3D PDB for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

SMILES for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

INCHI for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

Structure for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

3D Structure for HMDB0244047 (1,1,3,3-Tetraethoxypropane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra