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Showing metabocard for 4-Hydroxydiphenylamine (HMDB0032597)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:42 UTC
Update Date2023-02-21 17:22:26 UTC
HMDB IDHMDB0032597
Secondary Accession Numbers
  • HMDB32597
Metabolite Identification
Common Name4-Hydroxydiphenylamine
Description4-Hydroxydiphenylamine, also known as N-phenyl-p-aminophenol or p-anilino-phenol, 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 very few articles have been published on 4-Hydroxydiphenylamine.
Structure
Data?1677000146
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032597 (4-Hydroxydiphenylamine)


  Mrv0541 05061306352D          

 14 15  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   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  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032597 (4-Hydroxydiphenylamine)

HMDB0032597
     RDKit          3D
4-Hydroxydiphenylamine
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8423   -0.6682   -0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.4165   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -0.4364    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.1775    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.1122    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.4053    1.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.2314    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.6648   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.7851   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.0142   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    0.8926    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.0014    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.1282   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.1327   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.0406   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.6573    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1854    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    0.8005    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -1.3317   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -1.4984   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -0.1280   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    1.5262    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.7027    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.3650   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.1098   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  7  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0032597 (4-Hydroxydiphenylamine)


  Mrv0541 05061306352D          

 14 15  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   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  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032597

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H

> <INCHI_KEY>
JTTMYKSFKOOQLP-UHFFFAOYSA-N

> <FORMULA>
C12H11NO

> <MOLECULAR_WEIGHT>
185.2218

> <EXACT_MASS>
185.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.24728621732949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(phenylamino)phenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.1096062696666658

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.974950861373802

> <JCHEM_PKA_STRONGEST_BASIC>
2.1713326255794625

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
56.52510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol, 4-(phenylamino)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032597 (4-Hydroxydiphenylamine)

HMDB0032597
     RDKit          3D
4-Hydroxydiphenylamine
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8423   -0.6682   -0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.4165   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -0.4364    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.1775    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.1122    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.4053    1.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.2314    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.6648   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.7851   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.0142   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    0.8926    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.0014    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.1282   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.1327   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.0406   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.6573    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1854    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    0.8005    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -1.3317   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -1.4984   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -0.1280   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    1.5262    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.7027    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.3650   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.1098   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  7  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0032597 (4-Hydroxydiphenylamine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+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   13                                                  
CONECT   11    6    7   13                                                  
CONECT   12    8    9   14                                                  
CONECT   13   10   11                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0032597 (4-Hydroxydiphenylamine)

COMPND    HMDB0032597
HETATM    1  O1  UNL     1       4.842  -0.668  -0.630  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.586  -0.417  -0.097  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.323  -0.436   1.249  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.051  -0.177   1.710  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.983   0.112   0.869  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.304   0.405   1.373  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.531   0.231   0.706  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.694  -0.665  -0.315  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.928  -0.785  -0.965  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.006  -0.014  -0.599  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.859   0.893   0.429  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.627   1.001   1.064  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.266   0.128  -0.473  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.551  -0.133  -0.958  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.539   0.041  -0.800  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.125  -0.657   1.939  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.807  -0.185   2.779  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.285   0.800   2.376  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.924  -1.332  -0.671  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.053  -1.498  -1.777  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.950  -0.128  -1.119  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.674   1.526   0.760  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.472   1.703   1.877  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.506   0.365  -1.226  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.729  -0.110  -2.027  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3    3   14
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   13
CONECT    6    7   18
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   23
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for HMDB0032597 (4-Hydroxydiphenylamine)

OC1=CC=C(NC2=CC=CC=C2)C=C1
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INCHI for HMDB0032597 (4-Hydroxydiphenylamine)

InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(Phenylamino)-phenolHMDB
4-(Phenylamino)phenol, 9ciHMDB
4-AnilinophenolHMDB
4-Hydroxy-diphenylamineHMDB
4-Hydroxy-N-phenylanilineHMDB
4-PhenylaminophenolHMDB
AMINE,diphenyl,4-hydroxyHMDB
N-Phenyl-p-aminophenolHMDB
p-(Phenylamino)phenolHMDB
p-Anilino-phenolHMDB
p-AnilinophenolHMDB
p-HydroxydifenylaminHMDB
p-HydroxydiphenylamineHMDB
p-OxydiphenylamineHMDB
Para-hydroxydifenylaminHMDB
Phenyl-p-aminophenolHMDB
VTI 1HMDB
Chemical FormulaC12H11NO
Average Molecular Weight185.2218
Monoisotopic Molecular Weight185.084063979
IUPAC Name4-(phenylamino)phenol
Traditional Namephenol, 4-(phenylamino)-
CAS Registry Number122-37-2
SMILES
OC1=CC=C(NC2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H
InChI KeyJTTMYKSFKOOQLP-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • P-aminophenol
  • Aniline or substituted anilines
  • Aminophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Secondary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point73 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.82Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.2ALOGPS
logP3.11ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.53 m³·mol⁻¹ChemAxon
Polarizability20.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.47831661259
DarkChem[M-H]-142.02131661259
DeepCCS[M+H]+137.41730932474
DeepCCS[M-H]-135.02130932474
DeepCCS[M-2H]-170.47530932474
DeepCCS[M+Na]+144.93430932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxydiphenylamineOC1=CC=C(NC2=CC=CC=C2)C=C12821.7Standard polar33892256
4-HydroxydiphenylamineOC1=CC=C(NC2=CC=CC=C2)C=C11912.7Standard non polar33892256
4-HydroxydiphenylamineOC1=CC=C(NC2=CC=CC=C2)C=C11977.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxydiphenylamine,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(NC2=CC=CC=C2)C=C12026.5Semi standard non polar33892256
4-Hydroxydiphenylamine,1TMS,isomer #2C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(O)C=C12017.0Semi standard non polar33892256
4-Hydroxydiphenylamine,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C)C=C11986.5Semi standard non polar33892256
4-Hydroxydiphenylamine,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C)C=C11964.3Standard non polar33892256
4-Hydroxydiphenylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(NC2=CC=CC=C2)C=C12286.9Semi standard non polar33892256
4-Hydroxydiphenylamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(O)C=C12243.1Semi standard non polar33892256
4-Hydroxydiphenylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C12442.7Semi standard non polar33892256
4-Hydroxydiphenylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C12409.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxydiphenylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-1900000000-46e10f99cc234eb8ac442017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxydiphenylamine GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9860000000-ce10e5ac849e26803a4e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxydiphenylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxydiphenylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 10V, Positive-QTOFsplash10-000i-0900000000-cc4585bda564eaa2c4822016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 20V, Positive-QTOFsplash10-000i-0900000000-a390b4eb8bfd3a46cf272016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 40V, Positive-QTOFsplash10-0gb9-7900000000-46f0a4aab0549ee46ea12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 10V, Negative-QTOFsplash10-001i-0900000000-0faab16ef645c03c29572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 20V, Negative-QTOFsplash10-001i-0900000000-18a6aeaf333d90fa4e8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 40V, Negative-QTOFsplash10-00nf-6900000000-2d562e7a09f2237635c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 10V, Positive-QTOFsplash10-000i-0900000000-2473add28d4c43ae79fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 20V, Positive-QTOFsplash10-000i-0900000000-2473add28d4c43ae79fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 40V, Positive-QTOFsplash10-003r-5900000000-9b219ba22a58746283382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 10V, Negative-QTOFsplash10-001i-0900000000-58128752be07f02ef3db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 20V, Negative-QTOFsplash10-001i-0900000000-abedee1e891a819ca6952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxydiphenylamine 40V, Negative-QTOFsplash10-00lu-3900000000-1539b6a0e7c1ba2eb40b2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010535
KNApSAcK IDNot Available
Chemspider ID21111849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31208
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .