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Showing metabocard for N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide (HMDB0244438)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:35:48 UTC
Update Date2021-09-26 22:52:11 UTC
HMDB IDHMDB0244438
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(3,5-Dichlorophenyl)-2-hydroxysuccinimide
Description119341-82-1, also known as NDHS, belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 119341-82-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3,5-dichlorophenyl)-2-hydroxysuccinimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide 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 HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)


  Mrv1652309102123362D          

 16 17  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
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3D MOL for HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)

HMDB0244438
     RDKit          3D
N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8669   -1.0552   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.3561   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.0667   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.3361    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -0.8312    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    0.7381    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    1.5009    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.1383   -0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.0544   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -1.1684   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.2774    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -2.8326    0.0667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.1488    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.0878    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    2.5184    0.6935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    1.1691    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -0.7699   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    0.9695   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    1.1668    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.1461    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -2.0527   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.2630    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.1553    0.2646 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  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8  2  1  0
 16  9  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
 10 21  1  0
 13 22  1  0
 16 23  1  0
M  END
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3D SDF for HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)


  Mrv1652309102123362D          

 16 17  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244438

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2NO3/c11-5-1-6(12)3-7(2-5)13-9(15)4-8(14)10(13)16/h1-3,8,14H,4H2

> <INCHI_KEY>
AAGBZCCQCVOKKA-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl2NO3

> <MOLECULAR_WEIGHT>
260.07

> <EXACT_MASS>
258.9802985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
23.185400488309515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,5-dichlorophenyl)-3-hydroxypyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.3810938453333332

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197945941598507

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088338494145436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7567989908810207

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
57.90350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,5-dichlorophenyl)-3-hydroxypyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)

HMDB0244438
     RDKit          3D
N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8669   -1.0552   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.3561   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.0667   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.3361    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -0.8312    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    0.7381    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    1.5009    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.1383   -0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.0544   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -1.1684   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.2774    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -2.8326    0.0667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.1488    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.0878    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    2.5184    0.6935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    1.1691    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -0.7699   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    0.9695   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    1.1668    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.1461    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -2.0527   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.2630    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.1553    0.2646 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  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8  2  1  0
 16  9  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
 10 21  1  0
 13 22  1  0
 16 23  1  0
M  END
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PDB for HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -3.482   0.749   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -5.130  -4.324   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15   10                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)

COMPND    HMDB0244438
HETATM    1  O1  UNL     1      -0.867  -1.055  -2.201  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.373  -0.356  -1.284  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.793   0.067  -1.169  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.932   0.336   0.308  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.279  -0.831   0.976  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.556   0.738   0.685  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.298   1.501   1.648  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.612   0.138  -0.191  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.795   0.054  -0.007  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.458  -1.168  -0.050  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.822  -1.277   0.126  1.00  0.00           C  
HETATM   12 CL1  UNL     1       3.632  -2.833   0.067  1.00  0.00          CL  
HETATM   13  C8  UNL     1       3.581  -0.149   0.353  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.956   1.088   0.402  1.00  0.00           C  
HETATM   15 CL2  UNL     1       3.940   2.518   0.694  1.00  0.00          CL  
HETATM   16  C10 UNL     1       1.582   1.169   0.222  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.489  -0.770  -1.432  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.015   0.970  -1.787  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.633   1.167   0.525  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.559  -1.146   1.589  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.887  -2.053  -0.225  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.647  -0.263   0.487  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.103   2.155   0.265  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4   17   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   21
CONECT   11   12   13   13
CONECT   13   14   22
CONECT   14   15   16   16
CONECT   16   23
END
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SMILES for HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)

OC1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1
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INCHI for HMDB0244438 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide)

InChI=1S/C10H7Cl2NO3/c11-5-1-6(12)3-7(2-5)13-9(15)4-8(14)10(13)16/h1-3,8,14H,4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(3,5-Dichlorophenyl)-2-hydroxysuccinimideMeSH
NDHSMeSH
Chemical FormulaC10H7Cl2NO3
Average Molecular Weight260.07
Monoisotopic Molecular Weight258.9802985
IUPAC Name1-(3,5-dichlorophenyl)-3-hydroxypyrrolidine-2,5-dione
Traditional Name1-(3,5-dichlorophenyl)-3-hydroxypyrrolidine-2,5-dione
CAS Registry NumberNot Available
SMILES
OC1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1
InChI Identifier
InChI=1S/C10H7Cl2NO3/c11-5-1-6(12)3-7(2-5)13-9(15)4-8(14)10(13)16/h1-3,8,14H,4H2
InChI KeyAAGBZCCQCVOKKA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPhenylpyrrolidines
Direct ParentPhenylpyrrolidines
Alternative Parents
Substituents
  • 1-phenylpyrrolidine
  • 1,3-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • 2-pyrrolidone
  • Pyrrolidone
  • Carboxylic acid imide, n-substituted
  • Carboxylic acid imide
  • Dicarboximide
  • Pyrrole
  • Secondary alcohol
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP1.71ALOGPS
logP1.38ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.9 m³·mol⁻¹ChemAxon
Polarizability23.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.03230932474
DeepCCS[M-H]-152.67430932474
DeepCCS[M-2H]-185.5630932474
DeepCCS[M+Na]+161.12630932474
AllCCS[M+H]+152.932859911
AllCCS[M+H-H2O]+149.232859911
AllCCS[M+NH4]+156.332859911
AllCCS[M+Na]+157.332859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-148.432859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(3,5-Dichlorophenyl)-2-hydroxysuccinimideOC1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C13277.1Standard polar33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinimideOC1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C12177.0Standard non polar33892256
N-(3,5-Dichlorophenyl)-2-hydroxysuccinimideOC1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C12158.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002u-6590000000-dd5fb5d4a3a1f6e6df792021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide 10V, Positive-QTOFsplash10-0a4l-0090000000-c750e6f97da34d7d478e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide 20V, Positive-QTOFsplash10-052r-0490000000-3be94cb5b9c13fcc88a22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide 40V, Positive-QTOFsplash10-000i-2910000000-061902892db733a729ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide 10V, Negative-QTOFsplash10-0a4i-0090000000-c5159adf641a8021bdfb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide 20V, Negative-QTOFsplash10-0a4i-1290000000-ef2bdfb2641ab41c7d402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)-2-hydroxysuccinimide 40V, Negative-QTOFsplash10-0a5i-4900000000-d9646c24e299765514e22021-10-12Wishart LabView Spectrum
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 ID102853
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound114902
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 ]