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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:06:10 UTC

Update Date

2021-09-26 23:12:20 UTC

HMDB ID

HMDB0256580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piperoxan

Description

1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidine belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. Based on a literature review very few articles have been published on 1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Piperoxan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Piperoxan 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

HMDB0256580
     RDKit          3D
Piperoxan
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.4749    0.2065    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -0.6607   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.8436   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -0.1847   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.6884    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.8632    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    1.3468    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    1.6003    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    0.2539    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    0.4279   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.8047   -0.8773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -1.5847    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.7487    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -0.0751    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.4701   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -0.4657   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.3820   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.3340    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -1.1866   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.5292   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    1.5549    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    2.1794    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.2176   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -0.3397    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    1.0801    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.9970   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -2.0665    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.3772   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.0254    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.4453    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    0.7524    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616   -0.7607    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.5071   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    0.5265   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.4420   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.0835   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  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
  9 17  1  0
  6  1  1  0
 16 11  1  0
 17  4  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 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

  Mrv1533004261515202D          

 17 19  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256580

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C1COC2=CC=CC=C2O1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2

> <INCHI_KEY>
LYKMMUBOEFYJQG-UHFFFAOYSA-N

> <FORMULA>
C14H19NO2

> <MOLECULAR_WEIGHT>
233.311

> <EXACT_MASS>
233.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.454128872448468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidine

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.415156065333333

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.364671341418124

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
66.84670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperoxan

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256580
     RDKit          3D
Piperoxan
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.4749    0.2065    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -0.6607   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.8436   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -0.1847   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.6884    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.8632    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    1.3468    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    1.6003    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    0.2539    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    0.4279   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.8047   -0.8773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -1.5847    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.7487    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -0.0751    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.4701   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -0.4657   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.3820   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.3340    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -1.1866   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.5292   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    1.5549    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    2.1794    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.2176   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -0.3397    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    1.0801    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.9970   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -2.0665    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.3772   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.0254    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.4453    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    0.7524    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616   -0.7607    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.5071   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    0.5265   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.4420   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.0835   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  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
  9 17  1  0
  6  1  1  0
 16 11  1  0
 17  4  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 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                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0256580
HETATM    1  C1  UNL     1       5.475   0.207   0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.102  -0.661  -0.584  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.766  -0.844  -0.884  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.757  -0.185  -0.211  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.138   0.688   0.803  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.466   0.863   1.095  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.102   1.347   1.470  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.935   1.600   0.677  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.409   0.254   0.259  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.892   0.428  -0.458  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.514  -0.805  -0.877  1.00  0.00           N  
HETATM   12  C10 UNL     1      -1.994  -1.585   0.244  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.877  -0.749   1.155  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.990  -0.075   0.415  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.608   0.470  -0.932  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.695  -0.466  -1.656  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.407  -0.382  -0.528  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.528   0.334   0.643  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.890  -1.187  -1.125  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.494  -1.529  -1.679  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.736   1.555   1.896  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.206   2.179   1.276  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.194   2.218  -0.205  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.322  -0.340   1.192  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.531   1.080   0.151  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.663   0.997  -1.398  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.228  -2.067   0.843  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.642  -2.377  -0.182  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.261  -0.025   1.746  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.319  -1.445   1.894  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.368   0.752   1.068  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.862  -0.761   0.293  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.239   1.507  -0.890  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.561   0.527  -1.537  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.262  -1.442  -1.758  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.422  -0.083  -2.639  1.00  0.00           H  
CONECT    1    2    2    6   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   17
CONECT    5    6    6    7
CONECT    6   21
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   17   24
CONECT   10   11   25   26
CONECT   11   12   16
CONECT   12   13   27   28
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   35   36
END

HMDB0256580
     RDKit          3D
Piperoxan
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.4749    0.2065    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -0.6607   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.8436   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -0.1847   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.6884    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.8632    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    1.3468    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    1.6003    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    0.2539    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    0.4279   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.8047   -0.8773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -1.5847    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.7487    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -0.0751    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.4701   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -0.4657   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.3820   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.3340    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -1.1866   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.5292   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    1.5549    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    2.1794    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.2176   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -0.3397    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    1.0801    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.9970   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -2.0665    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.3772   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.0254    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.4453    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    0.7524    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616   -0.7607    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.5071   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    0.5265   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.4420   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.0835   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  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
  9 17  1  0
  6  1  1  0
 16 11  1  0
 17  4  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzodioxane	ChEMBL
Benodaine	ChEMBL, MeSH
Benodain	MeSH
Forneau 933	MeSH
Piperoxane	MeSH

Chemical Formula

C₁₄H₁₉NO₂

Average Molecular Weight

233.311

Monoisotopic Molecular Weight

233.141578856

IUPAC Name

1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidine

Traditional Name

piperoxan

CAS Registry Number

Not Available

SMILES

C(C1COC2=CC=CC=C2O1)N1CCCCC1

InChI Identifier

InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2

InChI Key

LYKMMUBOEFYJQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Benzo-1,4-dioxanes

Direct Parent

Benzo-1,4-dioxanes

Alternative Parents

Substituents

Benzo-1,4-dioxane
Alkyl aryl ether
Para-dioxin
Piperidine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Oxacycle
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.43	ALOGPS
logP	2.42	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.85 m³·mol⁻¹	ChemAxon
Polarizability	26.45 Å³	ChemAxon
Number of Rings	3	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]+	153.363	30932474
DeepCCS	[M-H]-	150.967	30932474
DeepCCS	[M-2H]-	184.727	30932474
DeepCCS	[M+Na]+	159.581	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	151.8	32859911
AllCCS	[M+NH4]+	159.2	32859911
AllCCS	[M+Na]+	160.2	32859911
AllCCS	[M-H]-	159.4	32859911
AllCCS	[M+Na-2H]-	159.4	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperoxan	C(C1COC2=CC=CC=C2O1)N1CCCCC1	2637.0	Standard polar	33892256
Piperoxan	C(C1COC2=CC=CC=C2O1)N1CCCCC1	1845.1	Standard non polar	33892256
Piperoxan	C(C1COC2=CC=CC=C2O1)N1CCCCC1	1932.0	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 - Piperoxan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-4d58d5c29e0bdbc6c75e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperoxan 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 - Piperoxan 10V, Positive-QTOF	splash10-001i-2190000000-2be1e60c437eda37e1a8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperoxan 20V, Positive-QTOF	splash10-0002-9420000000-276152d5fd7ffb23ee46	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperoxan 40V, Positive-QTOF	splash10-000x-9100000000-21e5f606625a45335c62	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperoxan 10V, Negative-QTOF	splash10-001i-0390000000-f7a3f832b727a0d9423b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperoxan 20V, Negative-QTOF	splash10-001i-9670000000-49b399d04d916c1a65dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperoxan 40V, Negative-QTOF	splash10-001l-9200000000-700690580e14ff645455	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

5817

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 Piperoxan (HMDB0256580)

MOL for HMDB0256580 (Piperoxan)

3D MOL for HMDB0256580 (Piperoxan)

3D SDF for HMDB0256580 (Piperoxan)

3D-SDF for HMDB0256580 (Piperoxan)

PDB for HMDB0256580 (Piperoxan)

3D PDB for HMDB0256580 (Piperoxan)

SMILES for HMDB0256580 (Piperoxan)

INCHI for HMDB0256580 (Piperoxan)

Structure for HMDB0256580 (Piperoxan)

3D Structure for HMDB0256580 (Piperoxan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra