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Showing metabocard for 1-Phenylpiperazine (HMDB0243993)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:11:54 UTC
Update Date2021-09-26 22:51:25 UTC
HMDB IDHMDB0243993
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Phenylpiperazine
Description1-Phenylpiperazine belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on 1-Phenylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-phenylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Phenylpiperazine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243993 (1-Phenylpiperazine)

  Mrv1572004221607062D          

 12 13  0  0  0  0            999 V2000
    2.8579   -1.6500    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
    2.1434   -1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724    1.2375    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
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0243993 (1-Phenylpiperazine)

HMDB0243993
     RDKit          3D
1-Phenylpiperazine
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8249    0.3058    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.9093   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -1.0420   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.0088    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.0991    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.3647   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -1.0397   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -0.5434    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    0.7561    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.0360    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.2370    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    1.3643    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.3917    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.7608   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -2.0159   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -1.9997    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -1.8849   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.8754   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.1794   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -0.4940    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.8950    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    1.5051    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.7951   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.4633    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    2.1216    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.3284    0.6497 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
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0243993 (1-Phenylpiperazine)

  Mrv1572004221607062D          

 12 13  0  0  0  0            999 V2000
    2.8579   -1.6500    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
    2.1434   -1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724    1.2375    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
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243993

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN(CCN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2

> <INCHI_KEY>
YZTJYBJCZXZGCT-UHFFFAOYSA-N

> <FORMULA>
C10H14N2

> <MOLECULAR_WEIGHT>
162.236

> <EXACT_MASS>
162.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.613617704757758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylpiperazine

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.545361316333333

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.88643575279612

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
51.242000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylpiperazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243993 (1-Phenylpiperazine)

HMDB0243993
     RDKit          3D
1-Phenylpiperazine
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.8249    0.3058    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.9093   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -1.0420   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.0088    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.0991    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.3647   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -1.0397   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -0.5434    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    0.7561    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.0360    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.2370    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    1.3643    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.3917    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.7608   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -2.0159   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -1.9997    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -1.8849   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.8754   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.1794   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -0.4940    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.8950    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    1.5051    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.7951   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.4633    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    2.1216    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.3284    0.6497 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
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0243993 (1-Phenylpiperazine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10    4    5   12                                                  
CONECT   11    6    7                                                       
CONECT   12    8    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0243993 (1-Phenylpiperazine)

COMPND    HMDB0243993
HETATM    1  C1  UNL     1       3.825   0.306   0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.272  -0.909  -0.117  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.881  -1.042  -0.167  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.024   0.009   0.070  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.393  -0.099   0.023  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.972  -1.365  -0.376  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.381  -1.040  -0.850  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.089  -0.543   0.295  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.619   0.756   0.689  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.197   1.036   0.372  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.621   1.237   0.368  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.989   1.364   0.416  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.905   0.392   0.211  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.927  -1.761  -0.310  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.479  -2.016  -0.401  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.062  -2.000   0.524  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.391  -1.885  -1.162  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.861  -1.875  -1.347  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.311  -0.179  -1.578  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.132  -0.494   0.096  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.871   0.895   1.761  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.259   1.505   0.138  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.087   1.795  -0.428  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.737   1.463   1.313  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.031   2.122   0.569  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.407   2.328   0.650  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   11
CONECT    5    6   10
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   20
CONECT    9   10   21   22
CONECT   10   23   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0243993 (1-Phenylpiperazine)

C1CN(CCN1)C1=CC=CC=C1
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INCHI for HMDB0243993 (1-Phenylpiperazine)

InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PhenylpiperazineHMDB
Phenylpiperazine monohydrochlorideHMDB
Phenylpiperazine dihydrochlorideHMDB
Phenylpiperazine hydrochlorideHMDB
N-PhenylpiperazineHMDB
Phenylpiperazine dihydrobromideHMDB
Chemical FormulaC10H14N2
Average Molecular Weight162.236
Monoisotopic Molecular Weight162.115698459
IUPAC Name1-phenylpiperazine
Traditional Namephenylpiperazine
CAS Registry NumberNot Available
SMILES
C1CN(CCN1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
InChI KeyYZTJYBJCZXZGCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPhenylpiperazines
Alternative Parents
Substituents
  • Phenylpiperazine
  • N-arylpiperazine
  • Tertiary aliphatic/aromatic amine
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary amine
  • Secondary amine
  • Secondary aliphatic amine
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenylpiperazine
METLIN IDNot Available
PubChem Compound7096
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]