Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:12:15 UTC

Update Date

2023-02-21 17:30:18 UTC

HMDB ID

HMDB0061008

Secondary Accession Numbers

HMDB61008

Metabolite Identification

Common Name

m-chlorophenylpiperazine (m-CPP)

Description

m-chlorophenylpiperazine (m-CPP) is a metabolite of trazodone. Trazodone (also sold under the brand names Desyrel, Oleptro, Beneficat, Deprax, Desirel, Molipaxin, Thombran, Trazorel, Trialodine, Trittico, and Mesyrel) is an antidepressant of the serotonin antagonist and reuptake inhibitor (SARI) class. It is a phenylpiperazine compound. Trazodone also has anxiolytic and hypnotic effects. Trazodone has considerably fewer prominent anticholinergic and sexual side effects than most of the tricyclic antidepressants (TCAs). (Wikipedia )

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       5.335   1.540   0.000  0.00  0.00          Cl+0
HETATM   12  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   10                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8    9   10                                                       
CONECT    9    2    8   11                                                  
CONECT   10    3    8   13                                                  
CONECT   11    9                                                            
CONECT   12    4    5                                                       
CONECT   13    6    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0061008
HETATM    1 CL1  UNL     1       4.399   1.976  -0.560  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.256   0.696  -0.145  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.673  -0.497   0.390  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.833  -1.534   0.735  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.468  -1.322   0.511  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.006  -0.142  -0.023  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.385   0.020  -0.233  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.310  -1.074   0.019  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.526  -0.841  -0.888  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.218   0.371  -0.564  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.353   1.377  -0.021  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.987   1.260  -0.701  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.894   0.861  -0.349  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.735  -0.640   0.555  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.187  -2.471   1.157  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.790  -2.126   0.777  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.900  -2.060  -0.339  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.590  -1.099   1.085  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.097  -0.738  -1.915  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.232  -1.698  -0.811  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.704   0.769  -1.396  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.762   2.373  -0.275  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.250   1.330   1.075  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.162   1.253  -1.797  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.360   2.148  -0.393  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.596   1.809  -0.772  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   13
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   13   13
CONECT    7    8   12
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   11   21
CONECT   11   12   22   23
CONECT   12   24   25
CONECT   13   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(m-CPP)	ChEBI
m-Chlorophenylpiperazine	ChEBI
1-(3-Chlorophenyl)piperazine	Kegg
MCPP	Kegg
1-(3-Chlorophenyl)piperazine monohydrochloride	HMDB
1-3-CPP	HMDB
3-Chlorophenylpiperazine	HMDB
Dihydrochloro phenyl piperazine	HMDB
m-CPP	HMDB
Meta-chlorophenylpiperazine	HMDB
1-(3-Chlorophenyl)piperazine dihydrochloride	HMDB
1-(m-Chlorophenyl)piperazine	HMDB

Chemical Formula

C₁₀H₁₃ClN₂

Average Molecular Weight

196.677

Monoisotopic Molecular Weight

196.076726133

IUPAC Name

1-(3-chlorophenyl)piperazine

Traditional Name

m-chlorophenylpiperazine

CAS Registry Number

Not Available

SMILES

ClC1=CC(=CC=C1)N1CCNCC1

InChI Identifier

InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2

InChI Key

VHFVKMTVMIZMIK-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Benzenoid
Tertiary amine
Secondary amine
Secondary aliphatic amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:10588 )
monochlorobenzenes (CHEBI:10588 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061008)

Organ

Kidney (HMDB: HMDB0061008)
Liver (HMDB: HMDB0061008)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061008)

Cellular substructure

Cytoplasm (HMDB: HMDB0061008)
Membrane (HMDB: HMDB0061008)

Source

Endogenous

Endogenous (HMDB: HMDB0061008)

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
Water Solubility	3.12 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.15	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	8.87	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	1	ChemAxon
Refractivity	56.05 m³·mol⁻¹	ChemAxon
Polarizability	20.87 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]+	143.438	30932474
DeepCCS	[M-H]-	141.08	30932474
DeepCCS	[M-2H]-	176.226	30932474
DeepCCS	[M+Na]+	150.957	30932474
AllCCS	[M+H]+	141.6	32859911
AllCCS	[M+H-H2O]+	137.4	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	142.4	32859911
AllCCS	[M+Na-2H]-	143.0	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.38 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3937 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	656.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	321.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	351.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	249.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	783.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	309.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1007.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	180.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
m-chlorophenylpiperazine (m-CPP)	ClC1=CC(=CC=C1)N1CCNCC1	2302.7	Standard polar	33892256
m-chlorophenylpiperazine (m-CPP)	ClC1=CC(=CC=C1)N1CCNCC1	1746.9	Standard non polar	33892256
m-chlorophenylpiperazine (m-CPP)	ClC1=CC(=CC=C1)N1CCNCC1	1732.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
m-chlorophenylpiperazine (m-CPP),1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=CC(Cl)=C2)CC1	1883.6	Semi standard non polar	33892256
m-chlorophenylpiperazine (m-CPP),1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=CC(Cl)=C2)CC1	1943.1	Standard non polar	33892256
m-chlorophenylpiperazine (m-CPP),1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=CC(Cl)=C2)CC1	2368.7	Standard polar	33892256
m-chlorophenylpiperazine (m-CPP),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC(Cl)=C2)CC1	2113.6	Semi standard non polar	33892256
m-chlorophenylpiperazine (m-CPP),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC(Cl)=C2)CC1	2175.1	Standard non polar	33892256
m-chlorophenylpiperazine (m-CPP),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC(Cl)=C2)CC1	2549.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - m-chlorophenylpiperazine (m-CPP) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hig-3900000000-e12b3691e17f670a79f1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - m-chlorophenylpiperazine (m-CPP) 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 - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0udi-0900000000-a6d6490a377499574773	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-dacdc382bd4b60551efd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-c498b22640780e85d0c5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-6188e12d6302f0aac6ad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0udj-0900000000-0307be5cc27e8b5e3d6e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0uxr-0900000000-4f1ffdc6559ba8ef8ab0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0gb9-0900000000-ffa868d7cd2f5dd55b0a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-036e27cc7151ed5587e2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-cf09b776cfded257a89e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-8119dafe7571a20d6ce8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0udj-0900000000-0826be5530cb871f3576	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0uxr-0900000000-a55042eda43832b42f68	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0gb9-0900000000-c3dd0b695bc65a727bf0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-ITFT , positive-QTOF	splash10-0udi-0900000000-ce6c9c7155861aeb31be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-QFT , positive-QTOF	splash10-0gb9-0900000000-04b37011a6b6e19ca424	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-QFT , positive-QTOF	splash10-014i-1900000000-5ea27eb4735ba042f7d9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-QFT , positive-QTOF	splash10-0002-0900000000-04afb01877e4cfc97762	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-QFT , positive-QTOF	splash10-0002-0900000000-2391d33f985d617108cf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) LC-ESI-QFT , positive-QTOF	splash10-0f6t-0900000000-46eb898a4634d282ad5d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) 10V, Positive-QTOF	splash10-0002-0900000000-cc01729cf1c20ee6abe8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) 20V, Positive-QTOF	splash10-0002-1900000000-82b2d05237a59abd03c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) 40V, Positive-QTOF	splash10-0f6x-4900000000-77c637b0dd1d4634a85f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) 10V, Negative-QTOF	splash10-0002-0900000000-9ba38c9f09c2c942abb2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) 20V, Negative-QTOF	splash10-0002-0900000000-06af6833e772a609c5fd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-chlorophenylpiperazine (m-CPP) 40V, Negative-QTOF	splash10-0006-9600000000-7cf87f3c1c0512459bec	2016-08-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12110

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11738

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Meta-Chlorophenylpiperazine

METLIN ID

Not Available

PubChem Compound

1355

PDB ID

Not Available

ChEBI ID

10588

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

Not Available

Showing metabocard for m-chlorophenylpiperazine (m-CPP) (HMDB0061008)

MOL for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

3D MOL for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

3D SDF for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

3D-SDF for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

PDB for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

3D PDB for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

SMILES for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

INCHI for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

Structure for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

3D Structure for HMDB0061008 (m-chlorophenylpiperazine (m-CPP))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra