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Showing metabocard for 2,4,6-Trichlorophenylhydrazine (HMDB0245481)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:32:49 UTC
Update Date2021-09-26 22:53:57 UTC
HMDB IDHMDB0245481
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4,6-Trichlorophenylhydrazine
Description2,4,6-Trichlorophenylhydrazine belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review very few articles have been published on 2,4,6-Trichlorophenylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,6-trichlorophenylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,6-Trichlorophenylhydrazine 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 HMDB0245481 (2,4,6-Trichlorophenylhydrazine)


  Mrv1652306031607412D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    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    1.2375    0.0000 C   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
    0.0000    0.0000    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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245481 (2,4,6-Trichlorophenylhydrazine)

HMDB0245481
     RDKit          3D
2,4,6-Trichlorophenylhydrazine
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8219   -0.3286    0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    0.2824    0.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1210    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -1.0772    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -2.4012    1.0947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.2322    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.1699   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.3689   -0.8460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    1.0226   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    1.1897   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.7231   -0.4967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.4450   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    0.1059    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    0.9389    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.2141    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.8535   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0245481 (2,4,6-Trichlorophenylhydrazine)


  Mrv1652306031607412D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    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    1.2375    0.0000 C   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
    0.0000    0.0000    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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245481

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl3N2/c7-3-1-4(8)6(11-10)5(9)2-3/h1-2,11H,10H2

> <INCHI_KEY>
MULHANRBCQBHII-UHFFFAOYSA-N

> <FORMULA>
C6H5Cl3N2

> <MOLECULAR_WEIGHT>
211.47

> <EXACT_MASS>
209.9518313

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
18.247603764895572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,4,6-trichlorophenyl)hydrazine

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.177022454666666

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.285167365834809

> <JCHEM_PKA_STRONGEST_BASIC>
4.550103013572085

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
50.179100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4,6-trichlorophenyl)hydrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245481 (2,4,6-Trichlorophenylhydrazine)

HMDB0245481
     RDKit          3D
2,4,6-Trichlorophenylhydrazine
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8219   -0.3286    0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    0.2824    0.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1210    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -1.0772    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -2.4012    1.0947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.2322    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.1699   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.3689   -0.8460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    1.0226   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    1.1897   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.7231   -0.4967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.4450   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    0.1059    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    0.9389    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -2.2141    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    1.8535   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0245481 (2,4,6-Trichlorophenylhydrazine)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    7                                                  
CONECT    4    1    6    8                                                  
CONECT    5    2    6    9                                                  
CONECT    6    4    5   11                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10   11                                                            
CONECT   11    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245481 (2,4,6-Trichlorophenylhydrazine)

COMPND    HMDB0245481
HETATM    1  N1  UNL     1      -2.822  -0.329   0.036  1.00  0.00           N  
HETATM    2  N2  UNL     1      -1.751   0.282   0.637  1.00  0.00           N  
HETATM    3  C1  UNL     1      -0.392   0.121   0.261  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.273  -1.077   0.436  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -0.675  -2.401   1.095  1.00  0.00          CL  
HETATM    6  C3  UNL     1       1.609  -1.232   0.105  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.329  -0.170  -0.421  1.00  0.00           C  
HETATM    8 CL2  UNL     1       4.021  -0.369  -0.846  1.00  0.00          CL  
HETATM    9  C5  UNL     1       1.663   1.023  -0.595  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.316   1.190  -0.264  1.00  0.00           C  
HETATM   11 CL3  UNL     1      -0.485   2.723  -0.497  1.00  0.00          CL  
HETATM   12  H1  UNL     1      -2.681  -0.445  -0.982  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.728   0.106   0.306  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.983   0.939   1.457  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.075  -2.214   0.274  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.233   1.854  -1.002  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    9   10   10   16
CONECT   10   11
END
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SMILES for HMDB0245481 (2,4,6-Trichlorophenylhydrazine)

NNC1=C(Cl)C=C(Cl)C=C1Cl
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INCHI for HMDB0245481 (2,4,6-Trichlorophenylhydrazine)

InChI=1S/C6H5Cl3N2/c7-3-1-4(8)6(11-10)5(9)2-3/h1-2,11H,10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,6-Trichlorophenylhydrazine sulfate (1:1) saltHMDB
2,4,6-Trichlorophenylhydrazine monohydrochlorideHMDB
Chemical FormulaC6H5Cl3N2
Average Molecular Weight211.47
Monoisotopic Molecular Weight209.9518313
IUPAC Name(2,4,6-trichlorophenyl)hydrazine
Traditional Name(2,4,6-trichlorophenyl)hydrazine
CAS Registry NumberNot Available
SMILES
NNC1=C(Cl)C=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C6H5Cl3N2/c7-3-1-4(8)6(11-10)5(9)2-3/h1-2,11H,10H2
InChI KeyMULHANRBCQBHII-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrazine derivative
  • 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
logP2.98ALOGPS
logP3.18ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)15.29ChemAxon
pKa (Strongest Basic)4.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.18 m³·mol⁻¹ChemAxon
Polarizability18.25 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]+136.43630932474
DeepCCS[M-H]-133.42930932474
DeepCCS[M-2H]-170.20330932474
DeepCCS[M+Na]+145.65130932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6-TrichlorophenylhydrazineNNC1=C(Cl)C=C(Cl)C=C1Cl2671.3Standard polar33892256
2,4,6-TrichlorophenylhydrazineNNC1=C(Cl)C=C(Cl)C=C1Cl1614.2Standard non polar33892256
2,4,6-TrichlorophenylhydrazineNNC1=C(Cl)C=C(Cl)C=C1Cl1645.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4,6-Trichlorophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=C(Cl)C=C(Cl)C=C1Cl1769.7Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=C(Cl)C=C(Cl)C=C1Cl1718.8Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=C(Cl)C=C(Cl)C=C1Cl2262.4Standard polar33892256
2,4,6-Trichlorophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=C(Cl)C=C(Cl)C=C1Cl1729.8Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=C(Cl)C=C(Cl)C=C1Cl1737.7Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=C(Cl)C=C(Cl)C=C1Cl2512.9Standard polar33892256
2,4,6-Trichlorophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C1821.0Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C1906.7Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C2152.7Standard polar33892256
2,4,6-Trichlorophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C1832.7Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C1782.0Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C1923.4Standard polar33892256
2,4,6-Trichlorophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=C(Cl)C=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C1870.9Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=C(Cl)C=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C1925.0Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=C(Cl)C=C(Cl)C=C1Cl)N([Si](C)(C)C)[Si](C)(C)C1898.2Standard polar33892256
2,4,6-Trichlorophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=C(Cl)C=C(Cl)C=C1Cl2033.1Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=C(Cl)C=C(Cl)C=C1Cl1931.3Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=C(Cl)C=C(Cl)C=C1Cl2362.8Standard polar33892256
2,4,6-Trichlorophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=C(Cl)C=C(Cl)C=C1Cl1977.8Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=C(Cl)C=C(Cl)C=C1Cl1954.9Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=C(Cl)C=C(Cl)C=C1Cl2534.0Standard polar33892256
2,4,6-Trichlorophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2240.7Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2284.2Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2303.5Standard polar33892256
2,4,6-Trichlorophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2269.9Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2220.4Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2179.7Standard polar33892256
2,4,6-Trichlorophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(Cl)C=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2499.7Semi standard non polar33892256
2,4,6-Trichlorophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(Cl)C=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2551.8Standard non polar33892256
2,4,6-Trichlorophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(Cl)C=C(Cl)C=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2239.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trichlorophenylhydrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0c00-1940000000-6cba316a51231b51c5332021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trichlorophenylhydrazine 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 - 2,4,6-Trichlorophenylhydrazine 10V, Positive-QTOFsplash10-03di-0090000000-b12ff4c31a47765065662019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 20V, Positive-QTOFsplash10-03di-0190000000-8b9ce4fbeefd6c7a02c82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 40V, Positive-QTOFsplash10-0759-0910000000-81c0b80b6061bd3e35252019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 10V, Negative-QTOFsplash10-0a4i-0290000000-b59af42a10a3957f92752019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 20V, Negative-QTOFsplash10-0a4i-0190000000-b37a4b37abb22ac69c2f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 40V, Negative-QTOFsplash10-00fr-1920000000-c216ba83bbf65a9e092f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 10V, Positive-QTOFsplash10-03di-0090000000-52c46bc439515ad672cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 20V, Positive-QTOFsplash10-03di-0090000000-52c46bc439515ad672cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 40V, Positive-QTOFsplash10-05fr-1950000000-79b5fea10b808ade1ab82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 10V, Negative-QTOFsplash10-0a4i-0090000000-90a9f8cdaaeac7eb03e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 20V, Negative-QTOFsplash10-0a4i-1090000000-e45b8cf75e7c70e1dd9d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trichlorophenylhydrazine 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 ID71559
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79234
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 ]