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Showing metabocard for N-hydroxy-4-aminobiphenyl (HMDB0062723)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:53:00 UTC
Update Date2023-02-21 17:31:06 UTC
HMDB IDHMDB0062723
Secondary Accession Numbers
  • HMDB62723
Metabolite Identification
Common NameN-hydroxy-4-aminobiphenyl
DescriptionN-hydroxy-4-aminobiphenyl, also known as 4-Biphenylhydroxylamine, is classified as a biphenyl or a Biphenyl derivative. Biphenyls are organic compounds containing to benzene rings linked together by a C-C bond. N-hydroxy-4-aminobiphenyl is considered to be practically insoluble (in water) and relatively neutral
Structure
Data?1677000666
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062723 (N-hydroxy-4-aminobiphenyl)


  Mrv1652303231706522D          

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -2.8875    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
    0.0000   -1.6500    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   -4.1250    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062723 (N-hydroxy-4-aminobiphenyl)

HMDB0062723
     RDKit          3D
N-hydroxy-4-aminobiphenyl
 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0755    0.6234   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -0.4309   -0.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -0.2718   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -1.3820   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -1.2677   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.0842   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.0267   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.1845   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    1.2994   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.2276    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -0.9243    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.0322    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.0237    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.9283   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.3212   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -1.3390   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.3602   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.1416   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.0427   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.1947   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    0.3118    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -1.7665    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.9775    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.9947    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.7992    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
  6 13  1  0
 13 14  2  0
 14  3  1  0
 12  7  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  5 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 HMDB0062723 (N-hydroxy-4-aminobiphenyl)


  Mrv1652303231706522D          

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -2.8875    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
    0.0000   -1.6500    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   -4.1250    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062723

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC1=CC=C(C=C1)C1=CC=CC=C1

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

> <INCHI_KEY>
MYVLYOJYVMLSFA-UHFFFAOYSA-N

> <FORMULA>
C12H11NO

> <MOLECULAR_WEIGHT>
185.226

> <EXACT_MASS>
185.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.57656958562781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[1,1'-biphenyl]-4-yl}hydroxylamine

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.128741086666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.086506886337148

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826041197909028

> <JCHEM_PKA_STRONGEST_BASIC>
5.051117020120735

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
58.18140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-4-aminobiphenyl

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062723 (N-hydroxy-4-aminobiphenyl)

HMDB0062723
     RDKit          3D
N-hydroxy-4-aminobiphenyl
 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0755    0.6234   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -0.4309   -0.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -0.2718   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -1.3820   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -1.2677   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.0842   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.0267   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.1845   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461    1.2994   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.2276    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -0.9243    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.0322    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.0237    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.9283   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.3212   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -1.3390   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.3602   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.1416   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.0427   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.1947   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    0.3118    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -1.7665    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.9775    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.9947    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.7992    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
  6 13  1  0
 13 14  2  0
 14  3  1  0
 12  7  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  5 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
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PDB for HMDB0062723 (N-hydroxy-4-aminobiphenyl)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   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       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0062723 (N-hydroxy-4-aminobiphenyl)

COMPND    HMDB0062723
HETATM    1  O1  UNL     1       5.076   0.623  -0.157  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.255  -0.431  -0.353  1.00  0.00           N  
HETATM    3  C1  UNL     1       2.830  -0.272  -0.281  1.00  0.00           C  
HETATM    4  C2  UNL     1       2.031  -1.382  -0.487  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.676  -1.268  -0.427  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.039  -0.084  -0.167  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.411   0.027  -0.105  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.067   1.184  -0.469  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.446   1.299  -0.414  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.212   0.228   0.019  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.540  -0.924   0.380  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.167  -1.032   0.322  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.854   1.024   0.038  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.241   0.928  -0.019  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.936   1.321  -0.846  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.676  -1.339  -0.551  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.490  -2.360  -0.700  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.078  -2.142  -0.590  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.500   2.043  -0.812  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.971   2.195  -0.694  1.00  0.00           H  
HETATM   21  H7  UNL     1      -5.289   0.312   0.064  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.128  -1.766   0.719  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.740  -1.978   0.627  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.428   1.995   0.248  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.862   1.799   0.142  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16
CONECT    3    4    4   14
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   13
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 HMDB0062723 (N-hydroxy-4-aminobiphenyl)

ONC1=CC=C(C=C1)C1=CC=CC=C1
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INCHI for HMDB0062723 (N-hydroxy-4-aminobiphenyl)

InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-BiphenylhydroxylamineChEBI
4-HydroxyaminobiphenylChEBI
4-HydroxylaminobiphenylChEBI
N-1,1'-Biphenyl-4-ylhydroxylamineChEBI
N-4-BiphenylylhydroxylamineChEBI
Chemical FormulaC12H11NO
Average Molecular Weight185.226
Monoisotopic Molecular Weight185.084063978
IUPAC NameN-{[1,1'-biphenyl]-4-yl}hydroxylamine
Traditional NameN-hydroxy-4-aminobiphenyl
CAS Registry Number6810-26-0
SMILES
ONC1=CC=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H
InChI KeyMYVLYOJYVMLSFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • N-phenylhydroxylamine
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Arylhydroxamate
  • N-organohydroxylamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.086 g/lALOGPS
LogP2.78ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.78ALOGPS
logP3.13ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.83ChemAxon
pKa (Strongest Basic)5.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.18 m³·mol⁻¹ChemAxon
Polarizability20.58 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]+142.3731661259
DarkChem[M-H]-141.34731661259
DeepCCS[M+H]+141.41130932474
DeepCCS[M-H]-139.01530932474
DeepCCS[M-2H]-174.030932474
DeepCCS[M+Na]+148.47930932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+145.332859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-hydroxy-4-aminobiphenylONC1=CC=C(C=C1)C1=CC=CC=C12846.3Standard polar33892256
N-hydroxy-4-aminobiphenylONC1=CC=C(C=C1)C1=CC=CC=C11944.1Standard non polar33892256
N-hydroxy-4-aminobiphenylONC1=CC=C(C=C1)C1=CC=CC=C11960.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-hydroxy-4-aminobiphenyl,1TMS,isomer #1C[Si](C)(C)N(O)C1=CC=C(C2=CC=CC=C2)C=C12096.6Semi standard non polar33892256
N-hydroxy-4-aminobiphenyl,1TMS,isomer #1C[Si](C)(C)N(O)C1=CC=C(C2=CC=CC=C2)C=C12092.3Standard non polar33892256
N-hydroxy-4-aminobiphenyl,1TMS,isomer #1C[Si](C)(C)N(O)C1=CC=C(C2=CC=CC=C2)C=C12473.5Standard polar33892256
N-hydroxy-4-aminobiphenyl,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C1=CC=C(C2=CC=CC=C2)C=C12358.2Semi standard non polar33892256
N-hydroxy-4-aminobiphenyl,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C1=CC=C(C2=CC=CC=C2)C=C12271.1Standard non polar33892256
N-hydroxy-4-aminobiphenyl,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C1=CC=C(C2=CC=CC=C2)C=C12604.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-hydroxy-4-aminobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-1900000000-0db64624bb015df9c8b52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-hydroxy-4-aminobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-hydroxy-4-aminobiphenyl 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 - N-hydroxy-4-aminobiphenyl 10V, Positive-QTOFsplash10-000i-0900000000-d3d4dbf4995491e63d6e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 20V, Positive-QTOFsplash10-000i-0900000000-c97c27170bafb44c24f82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 40V, Positive-QTOFsplash10-0r2j-6900000000-999b1b02a6475d3e81592017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 10V, Negative-QTOFsplash10-001i-0900000000-d07e8c1669db2f0667e72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 20V, Negative-QTOFsplash10-001i-0900000000-14868437d7bba036c2612017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 40V, Negative-QTOFsplash10-0zir-4900000000-36c503ebc25578e6fc912017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 10V, Negative-QTOFsplash10-001i-0900000000-58128752be07f02ef3db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 20V, Negative-QTOFsplash10-001i-0900000000-792fb9060135b3481b8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 40V, Negative-QTOFsplash10-0udi-0900000000-abf56cf2f5c228dc05162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 10V, Positive-QTOFsplash10-000i-0900000000-2473add28d4c43ae79fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 20V, Positive-QTOFsplash10-000i-0900000000-425d2593b44f5a3ad0452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-hydroxy-4-aminobiphenyl 40V, Positive-QTOFsplash10-0f89-0900000000-460675f47f9258e85cd22021-09-22Wishart 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 LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC20319
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16580
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 ReferencesNot Available