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Showing metabocard for 1,4-Bis(trichloromethyl)benzene (HMDB0244199)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:22:39 UTC
Update Date2021-09-26 22:51:48 UTC
HMDB IDHMDB0244199
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-Bis(trichloromethyl)benzene
Description1,4-Bis(trichloromethyl)benzene, also known as chloxyl or hetol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 1,4-Bis(trichloromethyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-bis(trichloromethyl)benzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Bis(trichloromethyl)benzene 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 HMDB0244199 (1,4-Bis(trichloromethyl)benzene)


  Mrv1572004221603382D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
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3D MOL for HMDB0244199 (1,4-Bis(trichloromethyl)benzene)

HMDB0244199
     RDKit          3D
1,4-Bis(trichloromethyl)benzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.5831   -1.3158   -0.8981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -0.0897    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -0.2466    1.8514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    1.5512   -0.3904 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -0.1059    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.0651   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.0203   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.0216   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.0669   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    1.7022   -0.8765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.1638   -1.3661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.1589    1.3668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.9931    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    0.9349    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -1.8878   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -1.7716   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.8395    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.7160    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 14 18  1  0
M  END
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3D SDF for HMDB0244199 (1,4-Bis(trichloromethyl)benzene)


  Mrv1572004221603382D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244199

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H

> <INCHI_KEY>
OTEKOJQFKOIXMU-UHFFFAOYSA-N

> <FORMULA>
C8H4Cl6

> <MOLECULAR_WEIGHT>
312.82

> <EXACT_MASS>
309.8444163

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
25.581213442153214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis(trichloromethyl)benzene

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
4.969062353333333

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.0142

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-DI(trichloromethyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244199 (1,4-Bis(trichloromethyl)benzene)

HMDB0244199
     RDKit          3D
1,4-Bis(trichloromethyl)benzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.5831   -1.3158   -0.8981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -0.0897    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -0.2466    1.8514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    1.5512   -0.3904 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -0.1059    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.0651   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.0203   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.0216   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.0669   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    1.7022   -0.8765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.1638   -1.3661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.1589    1.3668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.9931    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    0.9349    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -1.8878   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -1.7716   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.8395    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.7160    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 14 18  1  0
M  END
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PDB for HMDB0244199 (1,4-Bis(trichloromethyl)benzene)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334  -3.850   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       2.874  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -0.206  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       1.334   5.390   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       2.874   3.850   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -0.206   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    2    4    8                                                  
CONECT    7    5    9   10   11                                             
CONECT    8    6   12   13   14                                             
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0244199 (1,4-Bis(trichloromethyl)benzene)

COMPND    HMDB0244199
HETATM    1 CL1  UNL     1      -3.583  -1.316  -0.898  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.840  -0.090   0.168  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -3.391  -0.247   1.851  1.00  0.00          CL  
HETATM    4 CL3  UNL     1      -3.324   1.551  -0.390  1.00  0.00          CL  
HETATM    5  C2  UNL     1      -1.377  -0.106   0.112  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.692  -1.065  -0.554  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.680  -1.020  -0.653  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.379   0.022  -0.059  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.873   0.067  -0.219  1.00  0.00           C  
HETATM   10 CL4  UNL     1       3.199   1.702  -0.877  1.00  0.00          CL  
HETATM   11 CL5  UNL     1       3.413  -1.164  -1.366  1.00  0.00          CL  
HETATM   12 CL6  UNL     1       3.642  -0.159   1.367  1.00  0.00          CL  
HETATM   13  C7  UNL     1       0.675   0.993   0.620  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.684   0.935   0.710  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.247  -1.888  -1.014  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.273  -1.772  -1.167  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.209   1.840   1.094  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.204   1.716   1.275  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   13
CONECT    9   10   11   12
CONECT   13   14   14   17
CONECT   14   18
END
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SMILES for HMDB0244199 (1,4-Bis(trichloromethyl)benzene)

ClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl
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INCHI for HMDB0244199 (1,4-Bis(trichloromethyl)benzene)

InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ChloxylHMDB
HetolHMDB
Hexachloro-4-xyleneHMDB
Hexachloro-p-xyleneHMDB
HexachloroparaxylolHMDB
Chemical FormulaC8H4Cl6
Average Molecular Weight312.82
Monoisotopic Molecular Weight309.8444163
IUPAC Name1,4-bis(trichloromethyl)benzene
Traditional NameP-DI(trichloromethyl)benzene
CAS Registry NumberNot Available
SMILES
ClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
InChI KeyOTEKOJQFKOIXMU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP5.49ALOGPS
logP4.97ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.01 m³·mol⁻¹ChemAxon
Polarizability25.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+151.92830932474
DeepCCS[M-H]-149.5730932474
DeepCCS[M-2H]-183.19830932474
DeepCCS[M+Na]+158.15230932474
AllCCS[M+H]+148.032859911
AllCCS[M+H-H2O]+144.832859911
AllCCS[M+NH4]+151.032859911
AllCCS[M+Na]+151.932859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-Bis(trichloromethyl)benzeneClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl2343.7Standard polar33892256
1,4-Bis(trichloromethyl)benzeneClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl1760.7Standard non polar33892256
1,4-Bis(trichloromethyl)benzeneClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl1812.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Bis(trichloromethyl)benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-1392000000-f53fcc1af10789d99cbb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Bis(trichloromethyl)benzene 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 - 1,4-Bis(trichloromethyl)benzene 10V, Positive-QTOFsplash10-03di-0009000000-feb30a99045e17700cfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 20V, Positive-QTOFsplash10-03di-0009000000-966394f0c07c03bfc4252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 40V, Positive-QTOFsplash10-01q9-0294000000-2df9b9cfbe2a1fefccb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 10V, Negative-QTOFsplash10-0a4i-0009000000-9660967da9c1bdeb69a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 20V, Negative-QTOFsplash10-0a4i-0009000000-9660967da9c1bdeb69a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 40V, Negative-QTOFsplash10-0a4i-0009000000-3a68379e0bc27f1d60442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 10V, Positive-QTOFsplash10-03di-0009000000-fd14b9fbc8869c3eee122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 20V, Positive-QTOFsplash10-03di-0009000000-fd14b9fbc8869c3eee122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 40V, Positive-QTOFsplash10-017i-2921000000-69d1beb44ee215f24fea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 10V, Negative-QTOFsplash10-0a4i-0009000000-c654604f5f29146499932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 20V, Negative-QTOFsplash10-0a4i-0009000000-c654604f5f29146499932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(trichloromethyl)benzene 40V, Negative-QTOFsplash10-0a4i-0009000000-c654604f5f29146499932021-10-12Wishart 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 ID5997
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6233
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 ]