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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:03:49 UTC

Update Date

2021-09-26 22:51:09 UTC

HMDB ID

HMDB0243838

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Benzylpiperazine

Description

1-Benzylpiperazine, also known as BZP or egyt-2760, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review a significant number of articles have been published on 1-Benzylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-benzylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Benzylpiperazine 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

HMDB0243838
     RDKit          3D
1-Benzylpiperazine
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.0756    0.4276    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.6790    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.1252    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -0.4999   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -1.0603   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.2002   -0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -0.9295   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -0.7202    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.7171    0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.3563    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    1.0834   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.5988   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0263   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    0.7737    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.1518    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.9931    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -1.4727    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -1.9574   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -2.0319   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.6660   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.8994    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -1.2775   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.0294   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.0909    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    2.4672    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.2233    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    1.8577   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.1139   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    1.8984   -1.3208 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

HMDB0243838
     RDKit          3D
1-Benzylpiperazine
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.0756    0.4276    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.6790    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.1252    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -0.4999   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -1.0603   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.2002   -0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -0.9295   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -0.7202    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.7171    0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.3563    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    1.0834   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.5988   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0263   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    0.7737    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.1518    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.9931    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -1.4727    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -1.9574   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -2.0319   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.6660   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.8994    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -1.2775   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.0294   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.0909    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    2.4672    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.2233    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    1.8577   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.1139   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    1.8984   -1.3208 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.669   6.160   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    8   12                                                       
CONECT    7    9   12                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10   11   13                                                       
CONECT   11    4    5   10                                                  
CONECT   12    6    7                                                       
CONECT   13    8    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0243838
HETATM    1  C1  UNL     1       4.076   0.428   0.096  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.612  -0.679   0.797  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.319  -1.125   0.607  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.448  -0.500  -0.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.105  -1.060  -0.401  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.893  -0.200  -0.974  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.122  -0.930  -1.061  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.077  -0.720   0.067  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.403   0.717   0.050  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.180   1.356   0.477  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.990   1.083  -0.365  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.902   0.599  -0.970  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.197   1.026  -0.765  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.101   0.774   0.253  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.306  -1.152   1.477  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.028  -1.993   1.187  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.199  -1.473   0.584  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.180  -1.957  -1.083  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.891  -2.032  -1.119  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.647  -0.666  -2.003  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.626  -0.899   1.064  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.993  -1.277  -0.109  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.624   1.029  -0.925  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.001   1.091   1.559  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.354   2.467   0.500  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.092   1.223   0.308  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.973   1.858  -1.175  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.245   1.114  -1.672  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.551   1.898  -1.321  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   12
CONECT    5    6   17   18
CONECT    6    7   11
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23
CONECT   10   11   24   25
CONECT   11   26   27
CONECT   12   13   13   28
CONECT   13   29
END

HMDB0243838
     RDKit          3D
1-Benzylpiperazine
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.0756    0.4276    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.6790    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.1252    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -0.4999   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -1.0603   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.2002   -0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -0.9295   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -0.7202    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.7171    0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.3563    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    1.0834   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.5988   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0263   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    0.7737    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.1518    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.9931    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -1.4727    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -1.9574   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -2.0319   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.6660   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.8994    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -1.2775   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.0294   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.0909    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    2.4672    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.2233    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    1.8577   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.1139   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    1.8984   -1.3208 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzylpiperazine	ChEBI
BZP	ChEBI
N-Benzylpiperazine	ChEBI
Egyt-2760	HMDB
1-Benzylpiperazine hydrochloride	HMDB
Egyt 2760	HMDB
1-Benzylpiperazine tartrate	HMDB
1-Benzylpiperazine fumarate	HMDB
1-Benzylpiperazine dihydrochloride	HMDB

Chemical Formula

C₁₁H₁₆N₂

Average Molecular Weight

176.263

Monoisotopic Molecular Weight

176.131348523

IUPAC Name

1-benzylpiperazine

Traditional Name

benzylpiperazine

CAS Registry Number

Not Available

SMILES

C(N1CCNCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2

InChI Key

IQXXEPZFOOTTBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Benzylamine
Phenylmethylamine
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Piperazine
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Secondary aliphatic amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-alkylpiperazine (CHEBI:83537 )

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	0.79	ALOGPS
logP	1.38	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.36 m³·mol⁻¹	ChemAxon
Polarizability	20.6 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
DeepCCS	[M+H]+	136.138	30932474
DeepCCS	[M-H]-	133.407	30932474
DeepCCS	[M-2H]-	169.59	30932474
DeepCCS	[M+Na]+	145.03	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	134.8	32859911
AllCCS	[M+NH4]+	143.3	32859911
AllCCS	[M+Na]+	144.5	32859911
AllCCS	[M-H]-	144.0	32859911
AllCCS	[M+Na-2H]-	144.6	32859911
AllCCS	[M+HCOO]-	145.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Benzylpiperazine	C(N1CCNCC1)C1=CC=CC=C1	2103.8	Standard polar	33892256
1-Benzylpiperazine	C(N1CCNCC1)C1=CC=CC=C1	1552.1	Standard non polar	33892256
1-Benzylpiperazine	C(N1CCNCC1)C1=CC=CC=C1	1508.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Benzylpiperazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(CC2=CC=CC=C2)CC1	1679.1	Semi standard non polar	33892256
1-Benzylpiperazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(CC2=CC=CC=C2)CC1	1554.0	Standard non polar	33892256
1-Benzylpiperazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(CC2=CC=CC=C2)CC1	2213.3	Standard polar	33892256
1-Benzylpiperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(CC2=CC=CC=C2)CC1	1918.8	Semi standard non polar	33892256
1-Benzylpiperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(CC2=CC=CC=C2)CC1	1675.0	Standard non polar	33892256
1-Benzylpiperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(CC2=CC=CC=C2)CC1	2380.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Benzylpiperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-7ed0a8bec14c5fef9cec	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Benzylpiperazine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 45V, Positive-QTOF	splash10-0006-9300000000-70e2a6e665d958c5aa56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 30V, Positive-QTOF	splash10-004i-2900000000-9ced1c2d421ce819c6ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 35V, Positive-QTOF	splash10-004u-9500000000-811980d2cda9f527172b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 15V, Positive-QTOF	splash10-004i-2900000000-a360f7ebe8823c0f02d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 60V, Positive-QTOF	splash10-0006-9200000000-3a2b9fbd409ac71cd924	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 30V, Positive-QTOF	splash10-004i-0900000000-16198808a77e945dba50	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 90V, Positive-QTOF	splash10-0006-9000000000-fbc2be6c7bb729a21cd9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 75V, Positive-QTOF	splash10-0006-9000000000-a18dce97a32f8c5df3fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 15V, Positive-QTOF	splash10-004i-0900000000-03332c55ee802994d689	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 45V, Positive-QTOF	splash10-004l-6900000000-f657c9b8e054461fa8b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine -1V, Positive-QTOF	splash10-0006-9200000000-aed1089c4b7a6fabace7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 75V, Positive-QTOF	splash10-0006-9000000000-50e2e18715807086093c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 90V, Positive-QTOF	splash10-0006-9000000000-4e6883f2d71c5c6a45e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 35V, Positive-QTOF	splash10-004u-9500000000-aa2faccccbfa40ff203c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 45V, Positive-QTOF	splash10-004l-6900000000-df368bd6ea248e77baff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 60V, Positive-QTOF	splash10-0006-9200000000-476abe941f423ab23a3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 30V, Positive-QTOF	splash10-004i-0900000000-64950bfd3f57079d5e50	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 150V, Positive-QTOF	splash10-00kf-9000000000-591ba25232b9f57e1bea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Benzylpiperazine 120V, Positive-QTOF	splash10-0006-9000000000-35beaf99f0c9534c714b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylpiperazine 10V, Positive-QTOF	splash10-004i-3900000000-a355d6e4826f7813fc06	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylpiperazine 20V, Positive-QTOF	splash10-0006-9300000000-4479d31c2878465b296c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylpiperazine 40V, Positive-QTOF	splash10-0006-9000000000-6c8bf852d08982aea344	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylpiperazine 10V, Negative-QTOF	splash10-004i-0900000000-4a8ee1d6079e06f466a7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylpiperazine 20V, Negative-QTOF	splash10-004i-0900000000-17dbde117a740a348e7c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Benzylpiperazine 40V, Negative-QTOF	splash10-002f-9100000000-ad732fe6f63d22d80c43	2019-02-23	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

68493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzylpiperazine

METLIN ID

Not Available

PubChem Compound

75994

PDB ID

Not Available

ChEBI ID

83537

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-Benzylpiperazine (HMDB0243838)

MOL for HMDB0243838 (1-Benzylpiperazine)

3D MOL for HMDB0243838 (1-Benzylpiperazine)

3D SDF for HMDB0243838 (1-Benzylpiperazine)

3D-SDF for HMDB0243838 (1-Benzylpiperazine)

PDB for HMDB0243838 (1-Benzylpiperazine)

3D PDB for HMDB0243838 (1-Benzylpiperazine)

SMILES for HMDB0243838 (1-Benzylpiperazine)

INCHI for HMDB0243838 (1-Benzylpiperazine)

Structure for HMDB0243838 (1-Benzylpiperazine)

3D Structure for HMDB0243838 (1-Benzylpiperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra