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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:44:01 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Viloxazine

Description

Viloxazine belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Viloxazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Viloxazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Viloxazine 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

HMDB0259807
     RDKit          3D
viloxazine
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.7121   -2.6631   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -1.1922   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -0.7179   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.6369   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.5164   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    2.8594    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    3.4013    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.5294    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.1843    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.3115    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.8463    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.2805    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.0313   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.9274   -0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -1.1269   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.3819    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.1927    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -2.7992   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -3.1443   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -3.0496   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.6299   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.9334   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    1.0774   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    3.5223   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    4.4558    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.9371    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.6465    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.2879    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -0.9738    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -1.6756   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -0.3638   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.5408   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -0.4228   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -1.8160   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -1.1086    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    0.3737    0.6818 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  4  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END


  Mrv1572010161515172D          

 17 18  0  0  0  0            999 V2000
   -2.5162    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259807

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=CC=C1OCC1CNCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3

> <INCHI_KEY>
YWPHCCPCQOJSGZ-UHFFFAOYSA-N

> <FORMULA>
C13H19NO3

> <MOLECULAR_WEIGHT>
237.299

> <EXACT_MASS>
237.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.31962681486784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-ethoxyphenoxy)methyl]morpholine

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.4915744426666662

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.19456910713374

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
65.2021

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viloxazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259807
     RDKit          3D
viloxazine
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.7121   -2.6631   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -1.1922   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -0.7179   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.6369   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.5164   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    2.8594    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    3.4013    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.5294    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.1843    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.3115    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.8463    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.2805    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.0313   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.9274   -0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -1.1269   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.3819    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.1927    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -2.7992   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -3.1443   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -3.0496   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.6299   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.9334   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    1.0774   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    3.5223   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    4.4558    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.9371    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.6465    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.2879    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -0.9738    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -1.6756   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -0.3638   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.5408   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -0.4228   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -1.8160   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -1.1086    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    0.3737    0.6818 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  4  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END

HEADER    PROTEIN                                 16-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-15         0                                  
HETATM    1  C   UNK     0      -4.697   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.697   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.388   2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.002   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.388  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.693  -0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.693   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.002  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.693   2.695   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.693   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.002   2.695   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.311   0.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.697  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.697  -1.925   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.311  -2.695   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.002  -1.925   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13   17                                                  
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0259807
HETATM    1  C1  UNL     1      -3.712  -2.663  -1.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.714  -1.192  -0.797  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.430  -0.718  -0.396  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.302   0.637  -0.126  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.380   1.516  -0.239  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.241   2.859   0.031  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.038   3.401   0.424  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.970   2.529   0.536  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.100   1.184   0.267  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.013   0.311   0.384  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.236   0.846   0.787  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.248  -0.281   0.840  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.190  -1.031  -0.439  1.00  0.00           C  
HETATM   14  N1  UNL     1       3.306  -1.927  -0.554  1.00  0.00           N  
HETATM   15  C12 UNL     1       4.502  -1.127  -0.522  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.577  -0.382   0.770  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.457   0.193   1.222  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.524  -2.799  -2.160  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.916  -3.144  -0.468  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.727  -3.050  -0.804  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.037  -0.630  -1.716  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.491  -0.933  -0.024  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.332   1.077  -0.552  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.083   3.522  -0.061  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.909   4.456   0.641  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.015   2.937   0.844  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.577   1.646   0.077  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.057   1.288   1.809  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.877  -0.974   1.652  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.264  -1.676  -0.447  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.085  -0.364  -1.316  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.246  -2.541  -1.397  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.581  -0.423  -1.381  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.368  -1.816  -0.620  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.955  -1.109   1.548  1.00  0.00           H  
HETATM   36  H19 UNL     1       5.406   0.374   0.682  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   17   29
CONECT   13   14   30   31
CONECT   14   15   32
CONECT   15   16   33   34
CONECT   16   17   35   36
END

HMDB0259807
     RDKit          3D
viloxazine
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.7121   -2.6631   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -1.1922   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -0.7179   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.6369   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.5164   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    2.8594    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    3.4013    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.5294    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.1843    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.3115    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.8463    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.2805    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.0313   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.9274   -0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -1.1269   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.3819    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.1927    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -2.7992   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -3.1443   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -3.0496   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.6299   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.9334   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    1.0774   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    3.5223   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    4.4558    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.9371    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.6465    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.2879    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -0.9738    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -1.6756   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -0.3638   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.5408   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -0.4228   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -1.8160   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -1.1086    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    0.3737    0.6818 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  4  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Astra brand OF viloxazine hydrochloride	MeSH
AstraZeneca brand OF viloxazine hydrochloride	MeSH
Viloxazine hydrochloride, (R)-isomer	MeSH
Viloxazine, (R)-isomer	MeSH
Emovit	MeSH
Viloxazine, (+-)-isomer	MeSH
Viloxazine, (S)-isomer	MeSH
Vivalan	MeSH
Viloxazine hydrochloride	MeSH
Viloxazine hydrochloride, (S)-isomer	MeSH
Viloxazine oxalate (1:1)	MeSH

Chemical Formula

C₁₃H₁₉NO₃

Average Molecular Weight

237.299

Monoisotopic Molecular Weight

237.136493476

IUPAC Name

2-[(2-ethoxyphenoxy)methyl]morpholine

Traditional Name

viloxazine

CAS Registry Number

Not Available

SMILES

CCOC1=CC=CC=C1OCC1CNCCO1

InChI Identifier

InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3

InChI Key

YWPHCCPCQOJSGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Morpholine
Oxazinane
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Secondary amine
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.71	ALOGPS
logP	1.49	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	65.2 m³·mol⁻¹	ChemAxon
Polarizability	26.32 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	155.26	32859911
AllCCS	[M+H-H2O]+	151.376	32859911
AllCCS	[M+Na]+	159.909	32859911
AllCCS	[M+NH4]+	158.87	32859911
AllCCS	[M-H]-	158.18	32859911
AllCCS	[M+Na-2H]-	158.446	32859911
AllCCS	[M+HCOO]-	158.839	32859911
DeepCCS	[M+H]+	151.179	30932474
DeepCCS	[M-H]-	148.585	30932474
DeepCCS	[M-2H]-	183.866	30932474
DeepCCS	[M+Na]+	159.098	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
viloxazine	CCOC1=CC=CC=C1OCC1CNCCO1	2454.3	Standard polar	33892256
viloxazine	CCOC1=CC=CC=C1OCC1CNCCO1	1852.0	Standard non polar	33892256
viloxazine	CCOC1=CC=CC=C1OCC1CNCCO1	1887.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
viloxazine,1TMS,isomer #1	CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C)CCO1	1964.4	Semi standard non polar	33892256
viloxazine,1TMS,isomer #1	CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C)CCO1	1953.3	Standard non polar	33892256
viloxazine,1TMS,isomer #1	CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C)CCO1	2630.3	Standard polar	33892256
viloxazine,1TBDMS,isomer #1	CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C(C)(C)C)CCO1	2192.6	Semi standard non polar	33892256
viloxazine,1TBDMS,isomer #1	CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C(C)(C)C)CCO1	2161.3	Standard non polar	33892256
viloxazine,1TBDMS,isomer #1	CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C(C)(C)C)CCO1	2785.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Viloxazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9630000000-de4a4c4b2490bdfb2e62	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viloxazine 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 - Viloxazine 10V, Positive-QTOF	splash10-000i-0490000000-38ade0ceea39340d8cf4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viloxazine 20V, Positive-QTOF	splash10-0f9l-2920000000-41f5a6d5ec66b9e28825	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viloxazine 40V, Positive-QTOF	splash10-0k96-9500000000-7e39764250d87e838280	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viloxazine 10V, Negative-QTOF	splash10-000i-1690000000-3ac9495e347fdde90307	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viloxazine 20V, Negative-QTOF	splash10-000i-2910000000-f5f7505276f04063b959	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viloxazine 40V, Negative-QTOF	splash10-0a4i-4900000000-f1c02ad2cf31d248c444	2017-07-26	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

DB09185

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Viloxazine

METLIN ID

Not Available

PubChem Compound

Not Available

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 Viloxazine (HMDB0259807)

MOL for HMDB0259807 (Viloxazine)

3D MOL for HMDB0259807 (Viloxazine)

3D SDF for HMDB0259807 (Viloxazine)

3D-SDF for HMDB0259807 (Viloxazine)

PDB for HMDB0259807 (Viloxazine)

3D PDB for HMDB0259807 (Viloxazine)

SMILES for HMDB0259807 (Viloxazine)

INCHI for HMDB0259807 (Viloxazine)

Structure for HMDB0259807 (Viloxazine)

3D Structure for HMDB0259807 (Viloxazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra