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Showing metabocard for 1,3,5-Trinitrobenzene (HMDB0244187)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:22:02 UTC
Update Date2021-09-26 22:51:46 UTC
HMDB IDHMDB0244187
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3,5-Trinitrobenzene
Description1,3,5-Trinitrobenzene, also known as TNB, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on 1,3,5-Trinitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5-trinitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5-Trinitrobenzene 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 HMDB0244187 (1,3,5-Trinitrobenzene)


  Mrv0541 02241204172D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
    0.7145   -0.4125    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    1.2375    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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
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3D MOL for HMDB0244187 (1,3,5-Trinitrobenzene)

HMDB0244187
     RDKit          3D
1,3,5-Trinitrobenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2712   -2.8670    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -1.6264    0.0041 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5680   -1.0626   -0.0636 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1432   -0.8179    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.5510   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.3784   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    2.7931   -0.1433 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7613    3.5146   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    3.4100   -0.2127 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1198    0.7779   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -0.5972    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -1.1867    0.1399 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7332   -2.4193    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.4198    0.1398 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1217   -1.3692    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.9973   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.3844   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -2.4405    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  5 16  1  0
 10 17  1  0
 15 18  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  12   1  14  -1
M  END
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3D SDF for HMDB0244187 (1,3,5-Trinitrobenzene)


  Mrv0541 02241204172D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
    0.7145   -0.4125    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    1.2375    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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
> <DATABASE_ID>
HMDB0244187

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

> <INCHI_KEY>
UATJOMSPNYCXIX-UHFFFAOYSA-N

> <FORMULA>
C6H3N3O6

> <MOLECULAR_WEIGHT>
213.1045

> <EXACT_MASS>
213.002184843

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.994547513725417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.7931983839999999

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22658533625036

> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998

> <JCHEM_REFRACTIVITY>
48.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trinitrobenzene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244187 (1,3,5-Trinitrobenzene)

HMDB0244187
     RDKit          3D
1,3,5-Trinitrobenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2712   -2.8670    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -1.6264    0.0041 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5680   -1.0626   -0.0636 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1432   -0.8179    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.5510   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.3784   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    2.7931   -0.1433 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7613    3.5146   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    3.4100   -0.2127 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1198    0.7779   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -0.5972    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -1.1867    0.1399 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7332   -2.4193    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.4198    0.1398 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1217   -1.3692    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.9973   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.3844   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -2.4405    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  5 16  1  0
 10 17  1  0
 15 18  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  12   1  14  -1
M  END
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PDB for HMDB0244187 (1,3,5-Trinitrobenzene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O-1
HETATM    2  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM    3  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0244187 (1,3,5-Trinitrobenzene)

COMPND    HMDB0244187
HETATM    1  O1  UNL     1       2.271  -2.867   0.066  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.316  -1.626   0.004  1.00  0.00           N1+
HETATM    3  O2  UNL     1       3.568  -1.063  -0.064  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.143  -0.818   0.003  1.00  0.00           C  
HETATM    5  C2  UNL     1       1.220   0.551  -0.066  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.121   1.378  -0.071  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.250   2.793  -0.143  1.00  0.00           N1+
HETATM    8  O3  UNL     1      -0.761   3.515  -0.146  1.00  0.00           O  
HETATM    9  O4  UNL     1       1.475   3.410  -0.213  1.00  0.00           O1-
HETATM   10  C4  UNL     1      -1.120   0.778  -0.002  1.00  0.00           C  
HETATM   11  C5  UNL     1      -1.265  -0.597   0.070  1.00  0.00           C  
HETATM   12  N3  UNL     1      -2.559  -1.187   0.140  1.00  0.00           N1+
HETATM   13  O5  UNL     1      -2.733  -2.419   0.205  1.00  0.00           O  
HETATM   14  O6  UNL     1      -3.707  -0.420   0.140  1.00  0.00           O1-
HETATM   15  C6  UNL     1      -0.122  -1.369   0.070  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.188   0.997  -0.119  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.029   1.384  -0.002  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.256  -2.440   0.126  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11   17
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   15   18
END
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SMILES for HMDB0244187 (1,3,5-Trinitrobenzene)

[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0244187 (1,3,5-Trinitrobenzene)

InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,5-TrinitrobenzolChEBI
S-TrinitrobenzeneChEBI
Sym-trinitrobenzeneChEBI
TNBChEBI
2,4,6-TrinitrobenzeneHMDB
Chemical FormulaC6H3N3O6
Average Molecular Weight213.1045
Monoisotopic Molecular Weight213.002184843
IUPAC Name1,3,5-trinitrobenzene
Traditional Nametrinitrobenzene
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
InChI KeyUATJOMSPNYCXIX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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
logP1.54ALOGPS
logP1.79ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area137.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.03 m³·mol⁻¹ChemAxon
Polarizability15.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.53930932474
DeepCCS[M-H]-137.14430932474
DeepCCS[M-2H]-170.1130932474
DeepCCS[M+Na]+146.42230932474
AllCCS[M+H]+140.232859911
AllCCS[M+H-H2O]+136.232859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-130.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.2.77 minutes32390414
Predicted by Siyang on May 30, 202215.856 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.71 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1807.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid575.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid171.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid380.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid151.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid573.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid672.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)597.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1336.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid518.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1259.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid553.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid442.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate678.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA666.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water191.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,5-Trinitrobenzene[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O3097.1Standard polar33892256
1,3,5-Trinitrobenzene[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O1608.8Standard non polar33892256
1,3,5-Trinitrobenzene[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O1678.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trinitrobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0090000000-a30aa9a40b9ab37a15f62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trinitrobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-9260000000-c6b318055501d919d6b72014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 10V, Positive-QTOFsplash10-03di-0090000000-398ffea8a5845e630c772016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 20V, Positive-QTOFsplash10-0a4l-0590000000-e860cd06a78af86dc5212016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 40V, Positive-QTOFsplash10-0btc-0690000000-02bd0a06e80146e0ec842016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 10V, Negative-QTOFsplash10-03di-0090000000-cc780cd5655f0b1ffd2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 20V, Negative-QTOFsplash10-03di-0090000000-a0c65596d90080d481932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trinitrobenzene 40V, Negative-QTOFsplash10-08fr-1190000000-885b4046ba5937ce4d6d2016-08-03Wishart 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 ID13873689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,3,5-Trinitrobenzene
METLIN IDNot Available
PubChem Compound7434
PDB IDNot Available
ChEBI ID48113
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 ]