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Showing metabocard for N-(3,5-Dichlorophenyl)succinimide (HMDB0251374)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:43:58 UTC
Update Date2021-09-26 23:03:21 UTC
HMDB IDHMDB0251374
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(3,5-Dichlorophenyl)succinimide
Description1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione, also known as NDPS, 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 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3,5-dichlorophenyl)succinimide 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)succinimide 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 HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)


  Mrv1652309112110442D          

 15 16  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  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
M  END
Download

3D MOL for HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)

HMDB0251374
     RDKit          3D
N-(3,5-Dichlorophenyl)succinimide
 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5303   -1.3994    1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.7483    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.6391   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.7905   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    0.7622   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    1.2834   -2.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.0114   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.0048    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.1620    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    1.1297    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    2.6552    0.5132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.0770    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.2454    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -2.7612    0.4302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -1.1947    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -1.3624   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -0.7351    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    1.0138   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    1.4442    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    2.1120    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -0.0992    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.1075    0.0530 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  7  2  1  0
 15  8  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  9 20  1  0
 12 21  1  0
 15 22  1  0
M  END
Download

3D SDF for HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)


  Mrv1652309112110442D          

 15 16  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  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
M  END
> <DATABASE_ID>
HMDB0251374

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(=CC(Cl)=C1)N1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2

> <INCHI_KEY>
CFZLNRGUBAVQNO-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl2NO2

> <MOLECULAR_WEIGHT>
244.07

> <EXACT_MASS>
242.9853839

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
22.237465618310686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.096252306

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.165959650655385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5150438165488476

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
56.56530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
NDPS

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)

HMDB0251374
     RDKit          3D
N-(3,5-Dichlorophenyl)succinimide
 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5303   -1.3994    1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.7483    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.6391   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.7905   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    0.7622   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    1.2834   -2.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.0114   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.0048    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.1620    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    1.1297    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    2.6552    0.5132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.0770    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.2454    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -2.7612    0.4302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -1.1947    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -1.3624   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -0.7351    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977    1.0138   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    1.4442    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    2.1120    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278   -0.0992    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.1075    0.0530 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  7  2  1  0
 15  8  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  9 20  1  0
 12 21  1  0
 15 22  1  0
M  END
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PDB for HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)

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       2.580  -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
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)

COMPND    HMDB0251374
HETATM    1  O1  UNL     1       1.530  -1.399   1.676  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.700  -0.748   0.620  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.024  -0.639  -0.099  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.862   0.790  -0.639  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.465   0.762  -1.087  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.992   1.283  -2.100  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.742   0.011  -0.126  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.659   0.005   0.067  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.399   1.162   0.186  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.778   1.130   0.375  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -3.633   2.655   0.513  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -3.436  -0.077   0.448  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.712  -1.245   0.331  1.00  0.00           C  
HETATM   14 CL2  UNL     1      -3.568  -2.761   0.430  1.00  0.00          CL  
HETATM   15  C10 UNL     1      -1.355  -1.195   0.145  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.987  -1.362  -0.935  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.874  -0.735   0.568  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.598   1.014  -1.414  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.933   1.444   0.261  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.855   2.112   0.126  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.528  -0.099   0.598  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.783  -2.107   0.053  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   20
CONECT   10   11   12   12
CONECT   12   13   21
CONECT   13   14   15   15
CONECT   15   22
END
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SMILES for HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)

ClC1=CC(=CC(Cl)=C1)N1C(=O)CCC1=O
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INCHI for HMDB0251374 (N-(3,5-Dichlorophenyl)succinimide)

InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NDPSKegg
NDPS, SuccinimideMeSH
Chemical FormulaC10H7Cl2NO2
Average Molecular Weight244.07
Monoisotopic Molecular Weight242.9853839
IUPAC Name1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
Traditional NameNDPS
CAS Registry NumberNot Available
SMILES
ClC1=CC(=CC(Cl)=C1)N1C(=O)CCC1=O
InChI Identifier
InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2
InChI KeyCFZLNRGUBAVQNO-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
  • Carboxylic acid imide, n-substituted
  • Pyrrolidone
  • 2-pyrrolidone
  • Benzenoid
  • Carboxylic acid imide
  • Pyrrole
  • Dicarboximide
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organohalogen compound
  • Carbonyl group
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP1.67ALOGPS
logP2.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)17.17ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.57 m³·mol⁻¹ChemAxon
Polarizability22.24 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
DeepCCS[M+H]+147.06130932474
DeepCCS[M-H]-144.70330932474
DeepCCS[M-2H]-178.62530932474
DeepCCS[M+Na]+153.47430932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+144.832859911
AllCCS[M+NH4]+152.332859911
AllCCS[M+Na]+153.332859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(3,5-Dichlorophenyl)succinimideClC1=CC(=CC(Cl)=C1)N1C(=O)CCC1=O2962.1Standard polar33892256
N-(3,5-Dichlorophenyl)succinimideClC1=CC(=CC(Cl)=C1)N1C(=O)CCC1=O2177.2Standard non polar33892256
N-(3,5-Dichlorophenyl)succinimideClC1=CC(=CC(Cl)=C1)N1C(=O)CCC1=O1999.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)succinimide GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-8390000000-799991a21686ca7410522021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3,5-Dichlorophenyl)succinimide 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-(3,5-Dichlorophenyl)succinimide 10V, Positive-QTOFsplash10-0006-0090000000-3bbd4c1fe487171cf9482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)succinimide 20V, Positive-QTOFsplash10-0006-0390000000-a867aaf2c6549c9ff2692021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)succinimide 40V, Positive-QTOFsplash10-000i-0900000000-a8b4565d7e6ba75890de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)succinimide 10V, Negative-QTOFsplash10-0006-0090000000-a4db47a9633eb25702182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)succinimide 20V, Negative-QTOFsplash10-0a4u-0920000000-4a367071aa4cfd7a42342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3,5-Dichlorophenyl)succinimide 40V, Negative-QTOFsplash10-0540-7900000000-ea6b0942e5366e6b4e942021-10-12Wishart 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 ID81582
KEGG Compound IDC10987
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 ]