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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:38:15 UTC

Update Date

2021-09-26 22:54:07 UTC

HMDB ID

HMDB0245576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-2'-chloro-5-nitrobenzophenone

Description

2-Amino-2'-chloro-5-nitrobenzophenone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2-Amino-2'-chloro-5-nitrobenzophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-2'-chloro-5-nitrobenzophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-2'-chloro-5-nitrobenzophenone 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

HMDB0245576
     RDKit          3D
2-Amino-2'-chloro-5-nitrobenzophenone
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.4974   -3.0581   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.6805   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.2269   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.1177   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.0842   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.4759   -0.1596 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9127    2.8595   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    3.3956   -0.1251 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1313    0.6330   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.7154   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -1.1776    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -2.4231    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.3107    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -0.3021    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.5038    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    1.3344    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3123   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    0.5124   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.5135   -2.4436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -3.5187    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -3.6408   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.9820   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.4234   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.4079   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.9610    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.5013    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    1.9692    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    1.9527   -1.7273 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 10  2  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  9 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  CHG  2   6   1   8  -1
M  END

  Mrv1652309112100382D          

 19 20  0  0  0  0            999 V2000
   -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   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
HMDB0245576

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C=C(C=C1)[N+]([O-])=O)C(=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2

> <INCHI_KEY>
GRDGBWVSVMLKBV-UHFFFAOYSA-N

> <FORMULA>
C13H9ClN2O3

> <MOLECULAR_WEIGHT>
276.68

> <EXACT_MASS>
276.0301699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.708345796427857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorobenzoyl)-4-nitroaniline

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.7977017650000002

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.41654739803146

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21837751832006747

> <JCHEM_POLAR_SURFACE_AREA>
86.22999999999999

> <JCHEM_REFRACTIVITY>
72.4592

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorobenzoyl)-4-nitroaniline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245576
     RDKit          3D
2-Amino-2'-chloro-5-nitrobenzophenone
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.4974   -3.0581   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.6805   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.2269   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.1177   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.0842   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.4759   -0.1596 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9127    2.8595   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    3.3956   -0.1251 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1313    0.6330   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.7154   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -1.1776    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -2.4231    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.3107    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -0.3021    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.5038    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    1.3344    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3123   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    0.5124   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.5135   -2.4436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -3.5187    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -3.6408   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.9820   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.4234   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.4079   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.9610    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.5013    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    1.9692    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    1.9527   -1.7273 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 10  2  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  9 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  CHG  2   6   1   8  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O-1
HETATM   18  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   19 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10                                                            
CONECT   19    4                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0245576
HETATM    1  N1  UNL     1       1.497  -3.058  -0.025  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.832  -1.681  -0.060  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.130  -1.227  -0.126  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.422   0.118  -0.158  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.438   1.084  -0.126  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.750   2.476  -0.160  1.00  0.00           N1+
HETATM    7  O1  UNL     1       3.913   2.859  -0.219  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.732   3.396  -0.125  1.00  0.00           O1-
HETATM    9  C5  UNL     1       1.131   0.633  -0.059  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.827  -0.715  -0.026  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.545  -1.178   0.059  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.796  -2.423   0.134  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.712  -0.311   0.069  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.523  -0.302   1.208  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.625   0.504   1.290  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.970   1.334   0.247  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.160   1.312  -0.867  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.037   0.512  -0.990  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -1.061   0.513  -2.444  1.00  0.00          CL  
HETATM   20  H1  UNL     1       1.153  -3.519   0.840  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.592  -3.641  -0.879  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.930  -1.982  -0.153  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.449   0.423  -0.210  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.352   1.408  -0.022  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.248  -0.961   2.033  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.246   0.501   2.178  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.841   1.969   0.317  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.386   1.953  -1.727  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3   10
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   25
CONECT   15   16   16   26
CONECT   16   17   27
CONECT   17   18   18   28
CONECT   18   19
END

HMDB0245576
     RDKit          3D
2-Amino-2'-chloro-5-nitrobenzophenone
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.4974   -3.0581   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -1.6805   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.2269   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.1177   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.0842   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.4759   -0.1596 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9127    2.8595   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    3.3956   -0.1251 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1313    0.6330   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.7154   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -1.1776    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -2.4231    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.3107    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -0.3021    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.5038    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    1.3344    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3123   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    0.5124   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.5135   -2.4436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -3.5187    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -3.6408   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.9820   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.4234   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    1.4079   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.9610    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.5013    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    1.9692    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    1.9527   -1.7273 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 10  2  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  9 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  CHG  2   6   1   8  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₉ClN₂O₃

Average Molecular Weight

276.68

Monoisotopic Molecular Weight

276.0301699

IUPAC Name

2-(2-chlorobenzoyl)-4-nitroaniline

Traditional Name

2-(2-chlorobenzoyl)-4-nitroaniline

CAS Registry Number

Not Available

SMILES

NC1=C(C=C(C=C1)[N+]([O-])=O)C(=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2

InChI Key

GRDGBWVSVMLKBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Nitrobenzene
Nitroaromatic compound
Benzoyl
Aryl ketone
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Vinylogous amide
Organic nitro compound
Ketone
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Organochloride
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary amine
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.11	ALOGPS
logP	3.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.42	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.46 m³·mol⁻¹	ChemAxon
Polarizability	25.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.159	30932474
DeepCCS	[M-H]-	154.801	30932474
DeepCCS	[M-2H]-	188.687	30932474
DeepCCS	[M+Na]+	164.004	30932474
AllCCS	[M+H]+	158.7	32859911
AllCCS	[M+H-H2O]+	154.9	32859911
AllCCS	[M+NH4]+	162.3	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	154.2	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-2'-chloro-5-nitrobenzophenone	NC1=C(C=C(C=C1)[N+]([O-])=O)C(=O)C1=CC=CC=C1Cl	3813.7	Standard polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone	NC1=C(C=C(C=C1)[N+]([O-])=O)C(=O)C1=CC=CC=C1Cl	2516.8	Standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone	NC1=C(C=C(C=C1)[N+]([O-])=O)C(=O)C1=CC=CC=C1Cl	2475.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-2'-chloro-5-nitrobenzophenone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl	2473.5	Semi standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl	2486.8	Standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl	3153.8	Standard polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl)[Si](C)(C)C	2481.0	Semi standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl)[Si](C)(C)C	2507.6	Standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl)[Si](C)(C)C	3002.1	Standard polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl	2733.3	Semi standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl	2717.1	Standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl	3231.0	Standard polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	2940.4	Semi standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	2900.3	Standard non polar	33892256
2-Amino-2'-chloro-5-nitrobenzophenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1C(=O)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	3100.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-2'-chloro-5-nitrobenzophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-5910000000-d997c7a9648c76d54f66	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-2'-chloro-5-nitrobenzophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

Not Available

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

67396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74830

PDB ID

Not Available

ChEBI ID

Not Available

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

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 2-Amino-2'-chloro-5-nitrobenzophenone (HMDB0245576)

MOL for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

3D MOL for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

3D SDF for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

3D-SDF for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

PDB for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

3D PDB for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

SMILES for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

INCHI for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

Structure for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

3D Structure for HMDB0245576 (2-Amino-2'-chloro-5-nitrobenzophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra