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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:22:59 UTC

Update Date

2022-09-22 17:44:20 UTC

HMDB ID

HMDB0246356

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Phenyl-p-phenylenediamine

Description

N-Phenyl-p-phenylenediamine, also known as 4-aminodiphenylamine or p-semidine, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a small amount of articles have been published on N-Phenyl-p-phenylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-phenyl-p-phenylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Phenyl-p-phenylenediamine 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


  Mrv1572004191602322D          

 14 15  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246356

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

> <INCHI_KEY>
ATGUVEKSASEFFO-UHFFFAOYSA-N

> <FORMULA>
C12H12N2

> <MOLECULAR_WEIGHT>
184.242

> <EXACT_MASS>
184.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.79193189421161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-phenylbenzene-1,4-diamine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.584245637333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.404525430204053

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
59.24460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-p-phenylenediamine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-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      10.669   6.160   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  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.003   6.930   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       6.668   3.850   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   10                                                       
CONECT    7    9   10                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10    6    7   13                                                  
CONECT   11    4    5   14                                                  
CONECT   12    8    9   14                                                  
CONECT   13   10                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0246356
HETATM    1  N1  UNL     1       4.812   0.639  -0.219  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.453   0.219  -0.160  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.508   0.940   0.521  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.177   0.517   0.572  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.765  -0.619  -0.050  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.530  -1.138  -0.100  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.758  -0.467   0.075  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.940   0.885  -0.108  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.162   1.527   0.098  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.260   0.800   0.504  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.117  -0.550   0.695  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.907  -1.161   0.488  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.762  -1.327  -0.735  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.073  -0.924  -0.793  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.600  -0.020  -0.176  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.002   1.648  -0.309  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.828   1.840   1.014  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.475   1.101   1.131  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.642  -2.190  -0.296  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.131   1.517  -0.443  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.296   2.582  -0.046  1.00  0.00           H  
HETATM   22  H8  UNL     1      -5.224   1.243   0.677  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.985  -1.107   1.013  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.829  -2.216   0.646  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.492  -2.254  -1.257  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.835  -1.484  -1.329  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3   14
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   13
CONECT    6    7   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
CONECT   13   14   14   25
CONECT   14   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Aminodiphenylamine	ChEBI
Azosalt R	ChEBI
Luxan black R	ChEBI
N, 4'-Bianiline	ChEBI
N-(4-Aminophenyl)aniline	ChEBI
N-4'-Bianiline	ChEBI
N-Phenyl-1,4-benzenediamine	ChEBI
N-Phenyl-1,4-phenylenediamine	ChEBI
N-Phenyl-p-aminoaniline	ChEBI
p-(Phenylamino)aniline	ChEBI
p-Anilinoaniline	ChEBI
p-Semidine	ChEBI
Semidine	HMDB
4-Aminodiphenylamine sulfate (2:1)	HMDB
4-Aminodiphenylamine monohydrochloride	HMDB
Para-aminodiphenylamine	HMDB
4-Aminodiphenylamine sulfate	HMDB
p-Aminodiphenylamine	HMDB
N-Phenyl-P-phenylenediamine	ChEBI

Chemical Formula

C₁₂H₁₂N₂

Average Molecular Weight

184.242

Monoisotopic Molecular Weight

184.100048394

IUPAC Name

N1-phenylbenzene-1,4-diamine

Traditional Name

N-phenyl-p-phenylenediamine

CAS Registry Number

Not Available

SMILES

NC1=CC=C(NC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

InChI Key

ATGUVEKSASEFFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amino compound (CHEBI:59038 )
aromatic amine (CHEBI:59038 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	2.58	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.24 m³·mol⁻¹	ChemAxon
Polarizability	20.79 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]+	138.658	30932474
DeepCCS	[M-H]-	136.263	30932474
DeepCCS	[M-2H]-	171.62	30932474
DeepCCS	[M+Na]+	146.08	30932474
AllCCS	[M+H]+	142.1	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.3	32859911
AllCCS	[M-H]-	143.7	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.7702 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1479.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	384.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	205.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	429.6 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	486.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1043.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	281.5 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	874.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	439.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	202.1 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	42.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Phenyl-p-phenylenediamine	NC1=CC=C(NC2=CC=CC=C2)C=C1	2898.4	Standard polar	33892256
N-Phenyl-p-phenylenediamine	NC1=CC=C(NC2=CC=CC=C2)C=C1	2012.5	Standard non polar	33892256
N-Phenyl-p-phenylenediamine	NC1=CC=C(NC2=CC=CC=C2)C=C1	1988.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Phenyl-p-phenylenediamine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(NC2=CC=CC=C2)C=C1	2220.8	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(NC2=CC=CC=C2)C=C1	2132.3	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(NC2=CC=CC=C2)C=C1	2512.9	Standard polar	33892256
N-Phenyl-p-phenylenediamine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N)C=C1	2092.0	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N)C=C1	2007.4	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N)C=C1	2574.2	Standard polar	33892256
N-Phenyl-p-phenylenediamine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(NC2=CC=CC=C2)C=C1)[Si](C)(C)C	2234.7	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(NC2=CC=CC=C2)C=C1)[Si](C)(C)C	2154.0	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(NC2=CC=CC=C2)C=C1)[Si](C)(C)C	2465.1	Standard polar	33892256
N-Phenyl-p-phenylenediamine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C)C=C1	2200.4	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C)C=C1	2076.1	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C)C=C1	2275.6	Standard polar	33892256
N-Phenyl-p-phenylenediamine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2151.2	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2150.7	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2206.5	Standard polar	33892256
N-Phenyl-p-phenylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(NC2=CC=CC=C2)C=C1	2470.0	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(NC2=CC=CC=C2)C=C1	2302.5	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(NC2=CC=CC=C2)C=C1	2652.8	Standard polar	33892256
N-Phenyl-p-phenylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N)C=C1	2262.3	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N)C=C1	2216.8	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N)C=C1	2662.8	Standard polar	33892256
N-Phenyl-p-phenylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(NC2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	2675.7	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(NC2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	2578.6	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(NC2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	2617.6	Standard polar	33892256
N-Phenyl-p-phenylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	2625.1	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	2491.6	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	2529.3	Standard polar	33892256
N-Phenyl-p-phenylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2802.4	Semi standard non polar	33892256
N-Phenyl-p-phenylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2729.9	Standard non polar	33892256
N-Phenyl-p-phenylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2513.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Phenyl-p-phenylenediamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-e73201aa6e391dc8a436	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Phenyl-p-phenylenediamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 10V, Positive-QTOF	splash10-00kr-0900000000-34c62a34063560f77152	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 20V, Positive-QTOF	splash10-00kr-0900000000-7249aa7dc936dd9c81e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 40V, Positive-QTOF	splash10-014i-4900000000-b6c51c99d4150c3849ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 10V, Negative-QTOF	splash10-001i-0900000000-137a212c7d965a9bf987	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 20V, Negative-QTOF	splash10-001i-0900000000-16e0375543fa2339fc69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 40V, Negative-QTOF	splash10-00o3-6900000000-b72e5c1b6839b710ea02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 10V, Positive-QTOF	splash10-000i-0900000000-841022a695ed33826691	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 20V, Positive-QTOF	splash10-000i-0900000000-841022a695ed33826691	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 40V, Positive-QTOF	splash10-003r-6900000000-52d1567ed59f653dc8d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 10V, Negative-QTOF	splash10-001i-0900000000-8d15c8b43a2a4b2520b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 20V, Negative-QTOF	splash10-001i-0900000000-7caaa398c85b9510c7ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Phenyl-p-phenylenediamine 40V, Negative-QTOF	splash10-0fr6-4900000000-254d5f65b8e338a4b010	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

7283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7564

PDB ID

Not Available

ChEBI ID

59038

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1267621

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 N-Phenyl-p-phenylenediamine (HMDB0246356)

MOL for HMDB0246356 (N-Phenyl-p-phenylenediamine)

3D MOL for HMDB0246356 (N-Phenyl-p-phenylenediamine)

3D SDF for HMDB0246356 (N-Phenyl-p-phenylenediamine)

3D-SDF for HMDB0246356 (N-Phenyl-p-phenylenediamine)

PDB for HMDB0246356 (N-Phenyl-p-phenylenediamine)

3D PDB for HMDB0246356 (N-Phenyl-p-phenylenediamine)

SMILES for HMDB0246356 (N-Phenyl-p-phenylenediamine)

INCHI for HMDB0246356 (N-Phenyl-p-phenylenediamine)

Structure for HMDB0246356 (N-Phenyl-p-phenylenediamine)

3D Structure for HMDB0246356 (N-Phenyl-p-phenylenediamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra