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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:06:06 UTC

Update Date

2022-11-24 00:09:12 UTC

HMDB ID

HMDB0256579

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piperonyl butoxide

Description

Piperonyl butoxide, also known as para pio or rid mousse, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Piperonyl butoxide is a drug which is used for the treatment of head, pubic (crab), and body lice. Based on a literature review a significant number of articles have been published on Piperonyl butoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Piperonyl butoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Piperonyl butoxide 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

HMDB0256579
     RDKit          3D
PIPERONYL BUTOXIDE
 54 55  0  0  0  0  0  0  0  0999 V2000
    7.6312    0.9676    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -0.0016   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -0.3919    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    0.7676    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.4291    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.6364   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.0121    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.8145   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.3305   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.6576   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.1973   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.1044    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.7285    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.8781    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -2.7109    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -2.3858    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -1.2394   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -0.3809   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    0.8478   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    1.9525   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    3.2446   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -3.3795    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -4.0237    2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -3.9062    1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
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 10 11  1  0
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 12 13  1  0
 13 14  2  0
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 17 18  2  0
 18 19  1  0
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 20 21  1  0
 16 22  1  0
 22 23  1  0
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 18 13  1  0
 24 15  1  0
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  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
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 14 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
M  END


  Mrv1652307282022152D          

 24 25  0  0  0  0            999 V2000
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1893   -2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   -2.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256579

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

> <INCHI_KEY>
FIPWRIJSWJWJAI-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.4385

> <EXACT_MASS>
338.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.432151877671615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.104762737333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6411242397254058

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
93.59580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperonyl butoxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256579
     RDKit          3D
PIPERONYL BUTOXIDE
 54 55  0  0  0  0  0  0  0  0999 V2000
    7.6312    0.9676    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -0.0016   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -0.3919    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    0.7676    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.4291    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.6364   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.0121    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.8145   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.3305   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.6576   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7871   -3.3795    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -4.0237    2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -3.9062    1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8261    2.1087    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6078   -3.4604    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772   -5.0789    2.0272 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
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  9 10  1  0
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 15 16  2  0
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 17 18  2  0
 18 19  1  0
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 22 23  1  0
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 18 13  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
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  2 28  1  0
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  6 34  1  0
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 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.342   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.194  -5.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.341  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      35.820  -4.110   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      33.662  -5.356   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5   20                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   21                                                       
CONECT   11   10   22                                                       
CONECT   12   16   18                                                       
CONECT   13   17   19                                                       
CONECT   14   17   22                                                       
CONECT   15   23   24                                                       
CONECT   16    6   12   17                                                  
CONECT   17   13   14   16                                                  
CONECT   18   12   19   23                                                  
CONECT   19   13   18   24                                                  
CONECT   20    7    8                                                       
CONECT   21    9   10                                                       
CONECT   22   11   14                                                       
CONECT   23   15   18                                                       
CONECT   24   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0256579
HETATM    1  C1  UNL     1       7.631   0.968   0.411  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.597  -0.002  -0.068  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.559  -0.392   0.929  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.730   0.768   1.457  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.090   1.429   0.400  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.294   0.636  -0.338  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.081   0.012   0.285  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.450  -0.815  -0.643  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.081  -0.331  -1.807  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.031   0.658  -1.803  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.196   0.197  -1.317  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.462   0.104   0.014  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.718  -0.729   0.144  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.631  -1.878   0.918  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.691  -2.711   1.101  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.887  -2.386   0.486  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.965  -1.239  -0.279  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.881  -0.381  -0.468  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.089   0.848  -1.268  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.551   1.952  -0.314  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.818   3.245  -1.017  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.787  -3.379   0.829  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.282  -4.024   2.007  1.00  0.00           C  
HETATM   24  O5  UNL     1      -3.871  -3.906   1.812  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.462   1.383   1.403  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.636   1.811  -0.340  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.668   0.529   0.382  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.099   0.364  -1.019  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.133  -0.937  -0.355  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.910  -1.177   0.462  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.105  -0.819   1.823  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.015   0.476   2.235  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.435   1.498   1.894  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.821  -0.165  -0.928  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.853   1.319  -1.156  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.286  -0.607   1.179  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.367   0.816   0.536  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.671  -1.211  -2.435  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.924   0.008  -2.489  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.252   1.550  -1.132  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.203   1.125  -2.823  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.600   1.101   0.504  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.646  -0.430   0.520  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.696  -2.120   1.416  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.907  -0.982  -0.769  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.784   0.719  -2.103  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.118   1.235  -1.703  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.826   2.109   0.497  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.518   1.638   0.189  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.940   4.049  -0.240  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.818   3.145  -1.531  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.047   3.467  -1.759  1.00  0.00           H  
HETATM   53  H29 UNL     1      -5.608  -3.460   2.879  1.00  0.00           H  
HETATM   54  H30 UNL     1      -5.577  -5.079   2.027  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12
CONECT   12   13   42   43
CONECT   13   14   14   18
CONECT   14   15   44
CONECT   15   16   16   24
CONECT   16   17   22
CONECT   17   18   18   45
CONECT   18   19
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   50   51   52
CONECT   22   23
CONECT   23   24   53   54
END

HMDB0256579
     RDKit          3D
PIPERONYL BUTOXIDE
 54 55  0  0  0  0  0  0  0  0999 V2000
    7.6312    0.9676    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -0.0016   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -0.3919    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    0.7676    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.4291    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.6364   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.0121    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.8145   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.3305   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.6576   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.1973   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.1044    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.7285    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.8781    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -2.7109    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -2.3858    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -1.2394   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -0.3809   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    0.8478   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    1.9525   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    3.2446   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871   -3.3795    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -4.0237    2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -3.9062    1.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618    1.3827    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358    1.8112   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678    0.5286    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.3641   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   -0.9372   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -1.1767    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053   -0.8192    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.4761    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.4982    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -0.1653   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    1.3187   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.6065    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.8163    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -1.2106   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    0.0075   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    1.5503   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    1.1250   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    1.1015    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -0.4302    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.1198    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -0.9823   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    0.7188   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    1.2346   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    2.1087    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    1.6381    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    4.0489   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184    3.1455   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    3.4672   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -3.4604    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772   -5.0789    2.0272 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 18 13  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether	ChEBI
(Butylcarbityl)(6-propylpiperonyl)ether	ChEBI
2-(2-Butoxyethoxy)ethyl 6-propylpiperonyl ether	ChEBI
5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole	ChEBI
6-Propylpiperonyl butyl diethylene glycol ether	ChEBI
alpha-(2-(2-N-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene	ChEBI
alpha-[2-(2-Butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene	ChEBI
Butyl carbitol 6-propylpiperonyl ether	ChEBI
Para pio	Kegg
Rid mousse	Kegg
a-(2-(2-N-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene	Generator
Α-(2-(2-N-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene	Generator
a-[2-(2-Butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene	Generator
Α-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene	Generator
Butoxide, piperonyl	MeSH

Chemical Formula

C₁₉H₃₀O₅

Average Molecular Weight

338.4385

Monoisotopic Molecular Weight

338.20932407

IUPAC Name

5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole

Traditional Name

piperonyl butoxide

CAS Registry Number

Not Available

SMILES

CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

InChI Identifier

InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

InChI Key

FIPWRIJSWJWJAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzenoid
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:32687 )
Synergist (C18880 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0256579)

Mitochondrial membrane (HMDB: HMDB0256579)

Process

Role

Industrial application

Agriculture

Pesticide

Insecticide

pesticide synergist (HMDB: HMDB0256579)

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	3.07	ALOGPS
logP	4.1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	93.6 m³·mol⁻¹	ChemAxon
Polarizability	40.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.964	30932474
DeepCCS	[M-H]-	178.539	30932474
DeepCCS	[M-2H]-	211.619	30932474
DeepCCS	[M+Na]+	187.367	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PIPERONYL BUTOXIDE	CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC	3278.1	Standard polar	33892256
PIPERONYL BUTOXIDE	CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC	2385.9	Standard non polar	33892256
PIPERONYL BUTOXIDE	CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC	2383.0	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 - Piperonyl butoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperonyl butoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-3900000000-edf43c4a8ef3e628b1f3	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide LC-ESI-QTOF 10V, positive-QTOF	splash10-004i-0900000000-83a568261ed03ec9a2ee	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide LC-ESI-QTOF 20V, positive-QTOF	splash10-004i-0090000000-7f8c0c60f00b77cf3fb7	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide LC-ESI-QTOF 28V, positive-QTOF	splash10-004i-0090000000-a6b6459c8dfb544e77ac	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide LC-ESI-QTOF 20V, negative-QTOF	splash10-03di-0900000000-ef2b2f7b7a6f98cb2e33	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide LC-ESI-QTOF 30V, negative-QTOF	splash10-03e9-0900000000-e11e12fcf6e8688cb65f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide LC-ESI-QTOF 40V, negative-QTOF	splash10-001i-0900000000-fd66d18958b4e959166a	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide LC-ESI-QTOF 26V, negative-QTOF	splash10-0bt9-9400000000-d77c812ecba12a04a592	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 30V, Negative-QTOF	splash10-03e9-0900000000-e11e12fcf6e8688cb65f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 20V, Negative-QTOF	splash10-03di-0900000000-ef2b2f7b7a6f98cb2e33	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 20V, Positive-QTOF	splash10-004i-0090000000-7f8c0c60f00b77cf3fb7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 10V, Positive-QTOF	splash10-004i-0900000000-83a568261ed03ec9a2ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 15V, Negative-QTOF	splash10-000i-0009000000-a8b8ed9c0d32ae5fc67d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 40V, Negative-QTOF	splash10-001i-0900000000-fd66d18958b4e959166a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 30V, Negative-QTOF	splash10-000i-0109000000-1a8b29cb1a5b44dc668d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 45V, Negative-QTOF	splash10-00n0-0902000000-9eb3ea566e2af2d8f02e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 90V, Negative-QTOF	splash10-00bl-1900000000-c75b103603964ff92d16	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 75V, Negative-QTOF	splash10-004u-1900000000-8ddf1c337724ccbd2e8f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Piperonyl butoxide 60V, Negative-QTOF	splash10-004i-1900000000-21a606b5cf7421bf55b4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperonyl butoxide 10V, Positive-QTOF	splash10-000i-2619000000-000e675745b2a31606dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperonyl butoxide 20V, Positive-QTOF	splash10-0a6r-9722000000-2cb812d5895c28068389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperonyl butoxide 40V, Positive-QTOF	splash10-0a6r-9710000000-313b68d43467f69fe0f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperonyl butoxide 10V, Negative-QTOF	splash10-000i-2339000000-9f3d34c953c6df5d8e4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperonyl butoxide 20V, Negative-QTOF	splash10-000i-8797000000-527927977cf352299b16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperonyl butoxide 40V, Negative-QTOF	splash10-06xx-7920000000-a2edfe60bbf2682d413f	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

DB09350

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00056079

Chemspider ID

5590

KEGG Compound ID

C18880

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Piperonyl_Butoxide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

32687

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1275011

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 Piperonyl butoxide (HMDB0256579)

MOL for HMDB0256579 (Piperonyl butoxide)

3D MOL for HMDB0256579 (Piperonyl butoxide)

3D SDF for HMDB0256579 (Piperonyl butoxide)

3D-SDF for HMDB0256579 (Piperonyl butoxide)

PDB for HMDB0256579 (Piperonyl butoxide)

3D PDB for HMDB0256579 (Piperonyl butoxide)

SMILES for HMDB0256579 (Piperonyl butoxide)

INCHI for HMDB0256579 (Piperonyl butoxide)

Structure for HMDB0256579 (Piperonyl butoxide)

3D Structure for HMDB0256579 (Piperonyl butoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra