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Showing metabocard for Trichloromethylthio-1,2,5,6-tetrahydrophthalamide (HMDB0249599)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 04:06:54 UTC
Update Date2021-09-26 23:00:35 UTC
HMDB IDHMDB0249599
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrichloromethylthio-1,2,5,6-tetrahydrophthalamide
DescriptionCaptan, also known as amercide or bangton, belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. It is used to control diseases on a number of fruits and vegetables as well as ornamental plants. Captan is an extremely weak acidic (essentially neutral) compound (based on its pKa). Though it can be applied on its own, Captan is often added as a component of other pesticide mixtures. Captan is a potentially toxic compound. Therefore, captan is not likely to be a human carcinogen nor pose cancer risks of concern. It also improves the outward appearance of many fruits, making them brighter and healthier-looking. Captan is the name of a general use pesticide (GUP) that belongs to the phthalimide class of fungicides. Captan is thought to be a potential carcinogen at prolonged high doses that cause cytotoxicity and regenerative cell hyperplasia. These high doses of captan are many orders of magnitude above those likely to be consumed in the diet, or encountered by individuals in occupational or residential settings. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trichloromethylthio-1,2,5,6-tetrahydrophthalamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 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.
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)


  Mrv1652307282022262D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.2210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.3960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
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3D MOL for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)

HMDB0249599
     RDKit          3D
Trichloromethylthio-1,2,5,6-tetrahydrophthalamide
 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8948    0.9953   -2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.4610   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.0552   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.0760   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.5258   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.3447    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.8739    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.0011    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.5153    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -1.3210    1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    0.1357   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    0.4899   -0.6386 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.2082    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.5793    2.2740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.2245    0.5070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -1.9617    0.8165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.9308   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    1.2449   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.0627   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.8366   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.7148    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.8930    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.9468    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    1.0224    0.8763 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11  2  1  0
  8  3  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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3D SDF for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)


  Mrv1652307282022262D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.2210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.3960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249599

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

> <INCHI_KEY>
LDVVMCZRFWMZSG-UHFFFAOYSA-N

> <FORMULA>
C9H8Cl3NO2S

> <MOLECULAR_WEIGHT>
300.589

> <EXACT_MASS>
298.934132316

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
26.218667837447345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(trichloromethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.2459681346666667

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.860921985380802

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
67.22040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
captan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)

HMDB0249599
     RDKit          3D
Trichloromethylthio-1,2,5,6-tetrahydrophthalamide
 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8948    0.9953   -2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.4610   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.0552   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.0760   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.5258   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.3447    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.8739    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.0011    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.5153    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -1.3210    1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    0.1357   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    0.4899   -0.6386 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.2082    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.5793    2.2740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.2245    0.5070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -1.9617    0.8165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.9308   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    1.2449   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.0627   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.8366   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.7148    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.8930    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.9468    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    1.0224    0.8763 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11  2  1  0
  8  3  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.860   0.175   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -2.423   2.279   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       0.244   0.739   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -0.320   2.843   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5   13   14                                                  
CONECT    8    6   13   15                                                  
CONECT    9   10   11   12   16                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7    8   16                                                  
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)

COMPND    HMDB0249599
HETATM    1  O1  UNL     1       0.895   0.995  -2.633  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.621   0.461  -1.547  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.687   0.055  -1.068  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.794   1.076  -1.257  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.966   0.526  -0.519  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.891  -0.345   0.478  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.591  -0.874   0.976  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.507   0.001   0.462  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.858  -0.515   0.551  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.360  -1.321   1.344  1.00  0.00           O  
HETATM   11  N1  UNL     1       1.561   0.136  -0.537  1.00  0.00           N  
HETATM   12  S1  UNL     1       3.284   0.490  -0.639  1.00  0.00           S  
HETATM   13  C9  UNL     1       4.190  -0.208   0.739  1.00  0.00           C  
HETATM   14 CL1  UNL     1       3.706   0.579   2.274  1.00  0.00          CL  
HETATM   15 CL2  UNL     1       5.922   0.225   0.507  1.00  0.00          CL  
HETATM   16 CL3  UNL     1       4.080  -1.962   0.817  1.00  0.00          CL  
HETATM   17  H1  UNL     1      -1.041  -0.931  -1.418  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.007   1.245  -2.327  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.476   2.063  -0.848  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.987   0.837  -0.790  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.805  -0.715   0.984  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.463  -1.893   0.519  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.636  -0.947   2.080  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.624   1.022   0.876  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    8   17
CONECT    4    5   18   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8   22   23
CONECT    8    9   24
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13
CONECT   13   14   15   16
END
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SMILES for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)

ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
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INCHI for HMDB0249599 (Trichloromethylthio-1,2,5,6-tetrahydrophthalamide)

InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
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Synonyms
ValueSource
1,2,3,6-Tetrahydro-N-(trichloromethylthio)phthalimideChEBI
3a,4,7,7a-Tetrahydro-2-((trichloromethyl)thio)-1H-isoindole-1,3(2H)-dioneChEBI
3a,4,7,7a-Tetrahydro-N-(trichloromethanesulphenyl)phthalimideChEBI
AmercideChEBI
BangtonChEBI
CaptabChEBI
CaptadinChEBI
CaptafChEBI
CaptaneChEBI
CaptanexChEBI
CaptexChEBI
ent 26,538ChEBI
HexacapChEBI
KaptanChEBI
MalipurChEBI
MerpanChEBI
N-(Trichloromethylmercapto)-Delta(4)-tetrahydrophthalimideChEBI
N-[(Trichloromethyl)thio]tetrahydrophthalimideChEBI
N-Trichloromethylmercapto-4-cyclohexene-1,2-dicarboximideChEBI
N-Trichloromethylthio-3a,4,7,7a-tetrahydrophthalimideChEBI
N-Trichloromethylthiocyclohex-4-ene-1,2-dicarboximideChEBI
NeracidChEBI
OrthocideChEBI
OsocideChEBI
SR 406ChEBI
SR406ChEBI
VanicideChEBI
VenturinChEBI
VondcaptanChEBI
ZenecalChEBI
3a,4,7,7a-Tetrahydro-N-(trichloromethanesulfenyl)phthalimideGenerator
N-(Trichloromethylmercapto)-δ(4)-tetrahydrophthalimideGenerator
N Trichloromethylthio 4 cyclohexane 1,2 dicarboximideMeSH
Vancide 89MeSH
N-Trichloromethylthio-4-cyclohexane-1,2-dicarboximideMeSH
Chemical FormulaC9H8Cl3NO2S
Average Molecular Weight300.589
Monoisotopic Molecular Weight298.934132316
IUPAC Name2-[(trichloromethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
Traditional Namecaptan
CAS Registry NumberNot Available
SMILES
ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
InChI Identifier
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
InChI KeyLDVVMCZRFWMZSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentIsoindolones
Alternative Parents
Substituents
  • Isoindolone
  • Isoindole
  • 2-pyrrolidone
  • Pyrrolidone
  • Dicarboximide
  • Pyrrolidine
  • Trihalomethane
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Sulfenyl compound
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Halomethane
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP3ALOGPS
logP3.25ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)17.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.22 m³·mol⁻¹ChemAxon
Polarizability26.22 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]+147.2330932474
DeepCCS[M-H]-144.87230932474
DeepCCS[M-2H]-179.49330932474
DeepCCS[M+Na]+154.93530932474
AllCCS[M+H]+153.432859911
AllCCS[M+H-H2O]+150.332859911
AllCCS[M+NH4]+156.332859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-151.832859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trichloromethylthio-1,2,5,6-tetrahydrophthalamideClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O2925.4Standard polar33892256
Trichloromethylthio-1,2,5,6-tetrahydrophthalamideClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O2167.0Standard non polar33892256
Trichloromethylthio-1,2,5,6-tetrahydrophthalamideClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O2050.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-08-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9400000000-a89083cd57a8373e06832014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 10V, Positive-QTOFsplash10-0002-0190000000-01e24abd8eebd54c0bf32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 20V, Positive-QTOFsplash10-001j-0950000000-997a5433d91530b95a2b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 40V, Positive-QTOFsplash10-0udi-9540000000-7cfa7ef3c2c74ab9a0f42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 10V, Negative-QTOFsplash10-0002-0090000000-49c11a746be2aee8cc862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 20V, Negative-QTOFsplash10-01ot-1980000000-59b02ac1d4ac2f50a36b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 40V, Negative-QTOFsplash10-0002-2910000000-32132bddb69e38ba1cf32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 10V, Positive-QTOFsplash10-0002-0090000000-5eee0efe16ae55dd78552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 20V, Positive-QTOFsplash10-0002-0090000000-d88ba96c55151bc3362d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 40V, Positive-QTOFsplash10-004i-7910000000-d23011af51ae93113acb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 10V, Negative-QTOFsplash10-0002-0090000000-dbda73f8735fd06e528e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 20V, Negative-QTOFsplash10-0002-0490000000-91af5f5b11d599c146272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloromethylthio-1,2,5,6-tetrahydrophthalamide 40V, Negative-QTOFsplash10-00nb-4940000000-030c1d9ea17c21356ca32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDC14438
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCaptan
METLIN IDNot Available
PubChem Compound8606
PDB IDNot Available
ChEBI ID34608
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 ]