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Showing metabocard for N-Nitrosodiphenylamine (HMDB0255204)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:46:58 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255204
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Nitrosodiphenylamine
DescriptionN-nitroso-N-phenylaniline belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. N-nitroso-N-phenylaniline is an extremely weak basic (essentially neutral) compound (based on its pKa). N-nitroso-N-phenylaniline is a potentially toxic compound. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-nitrosodiphenylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Nitrosodiphenylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255204 (N-Nitrosodiphenylamine)

  Mrv0541 02241205482D          

 15 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255204 (N-Nitrosodiphenylamine)

HMDB0255204
     RDKit          3D
N-NITROSODIPHENYLAMINE
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.1115   -2.8034   -1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.5115   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.1597   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -0.4702   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    0.3918    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    1.0582    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.8550    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -0.0061   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6682   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -0.5140    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.0641    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.3860    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    0.8462    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.4097   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.7376   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.5750    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.7423    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.3854    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -0.1720   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.3326   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -2.0306    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.8059    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.3874    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    2.3791   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.1566   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  4  1  0
 15 10  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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3D SDF for HMDB0255204 (N-Nitrosodiphenylamine)

  Mrv0541 02241205482D          

 15 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255204

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NN(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
UBUCNCOMADRQHX-UHFFFAOYSA-N

> <FORMULA>
C12H10N2O

> <MOLECULAR_WEIGHT>
198.2206

> <EXACT_MASS>
198.079312952

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.63406363884598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-nitroso-N-phenylaniline

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.3545307196666663

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8855144337573084

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
59.60570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosodiphenylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255204 (N-Nitrosodiphenylamine)

HMDB0255204
     RDKit          3D
N-NITROSODIPHENYLAMINE
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.1115   -2.8034   -1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.5115   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.1597   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -0.4702   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    0.3918    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    1.0582    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.8550    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -0.0061   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6682   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -0.5140    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.0641    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.3860    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    0.8462    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.4097   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.7376   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.5750    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.7423    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.3854    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -0.1720   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.3326   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -2.0306    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.8059    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.3874    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    2.3791   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.1566   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  4  1  0
 15 10  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0255204 (N-Nitrosodiphenylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0255204 (N-Nitrosodiphenylamine)

COMPND    HMDB0255204
HETATM    1  O1  UNL     1       0.112  -2.803  -1.720  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.010  -2.512  -0.512  1.00  0.00           N  
HETATM    3  N2  UNL     1       0.016  -1.160  -0.187  1.00  0.00           N  
HETATM    4  C1  UNL     1      -1.207  -0.470  -0.091  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.513   0.392   0.931  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.717   1.058   1.006  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.659   0.855   0.016  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.366  -0.006  -1.015  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.145  -0.668  -1.072  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.253  -0.514   0.040  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.243  -1.064   0.801  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.436  -0.386   0.988  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.617   0.846   0.403  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.618   1.410  -0.370  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.450   0.738  -0.549  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.799   0.575   1.724  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.942   1.742   1.831  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.622   1.385   0.072  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.095  -0.172  -1.795  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.974  -1.333  -1.908  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.111  -2.031   1.265  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.241  -0.806   1.593  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.542   1.387   0.540  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.745   2.379  -0.838  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.645   1.157  -1.153  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4   10
CONECT    4    5    5    9
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   20
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
CONECT   15   25
END
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SMILES for HMDB0255204 (N-Nitrosodiphenylamine)

O=NN(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0255204 (N-Nitrosodiphenylamine)

InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Nitrosodiphenylamine, 14C-labeledMeSH
DiphenylnitrosamineMeSH
Chemical FormulaC12H10N2O
Average Molecular Weight198.2206
Monoisotopic Molecular Weight198.079312952
IUPAC NameN-nitroso-N-phenylaniline
Traditional Namenitrosodiphenylamine
CAS Registry NumberNot Available
SMILES
O=NN(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI KeyUBUCNCOMADRQHX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14742
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]