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Showing metabocard for 2,6-Dinitrotoluene (HMDB0245521)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:35:04 UTC
Update Date2021-09-26 22:54:02 UTC
HMDB IDHMDB0245521
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6-Dinitrotoluene
Description2,6-Dinitrotoluene, also known as 2,6-DNT, belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. 2,6-Dinitrotoluene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review very few articles have been published on 2,6-Dinitrotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-dinitrotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Dinitrotoluene 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 HMDB0245521 (2,6-Dinitrotoluene)


  Mrv0541 02241204202D          

 13 13  0  0  0  0            999 V2000
    2.1434    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
    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
    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
    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  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  4   8   1   9  -1  11   1  12  -1
M  END
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3D MOL for HMDB0245521 (2,6-Dinitrotoluene)

HMDB0245521
     RDKit          3D
2,6-Dinitrotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5169   -1.2279    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -0.3186    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.7976    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -2.1664    0.1283 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3402   -2.5052    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -3.1424   -0.3130 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0104    0.1119   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    1.4470   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.8960   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.0235   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    1.5454   -0.0905 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9484    1.1403    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    2.6901   -0.9056 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0838   -1.4673   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -2.1937    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.8226    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.3020   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    2.1429   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    2.9469   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  CHG  4   4   1   6  -1  11   1  13  -1
M  END
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3D SDF for HMDB0245521 (2,6-Dinitrotoluene)


  Mrv0541 02241204202D          

 13 13  0  0  0  0            999 V2000
    2.1434    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
    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
    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
    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  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  4   8   1   9  -1  11   1  12  -1
M  END
> <DATABASE_ID>
HMDB0245521

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3

> <INCHI_KEY>
XTRDKALNCIHHNI-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O4

> <MOLECULAR_WEIGHT>
182.1335

> <EXACT_MASS>
182.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.454455506895723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,3-dinitrobenzene

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.366635584

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
45.748599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245521 (2,6-Dinitrotoluene)

HMDB0245521
     RDKit          3D
2,6-Dinitrotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5169   -1.2279    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -0.3186    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.7976    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -2.1664    0.1283 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3402   -2.5052    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -3.1424   -0.3130 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0104    0.1119   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    1.4470   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.8960   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.0235   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    1.5454   -0.0905 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9484    1.1403    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    2.6901   -0.9056 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0838   -1.4673   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -2.1937    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.8226    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.3020   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    2.1429   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    2.9469   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  CHG  4   4   1   6  -1  11   1  13  -1
M  END
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PDB for HMDB0245521 (2,6-Dinitrotoluene)

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  C   UNK     0       4.001   2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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       0.000   1.540   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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245521 (2,6-Dinitrotoluene)

COMPND    HMDB0245521
HETATM    1  C1  UNL     1       1.517  -1.228   0.243  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.364  -0.319   0.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.940  -0.798   0.027  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.256  -2.166   0.128  1.00  0.00           N1+
HETATM    5  O1  UNL     1      -2.340  -2.505   0.644  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.436  -3.142  -0.313  1.00  0.00           O1-
HETATM    7  C4  UNL     1      -2.010   0.112  -0.111  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.749   1.447  -0.225  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.450   1.896  -0.206  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.644   1.024  -0.070  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.958   1.545  -0.091  1.00  0.00           N1+
HETATM   12  O3  UNL     1       2.948   1.140   0.509  1.00  0.00           O  
HETATM   13  O4  UNL     1       2.140   2.690  -0.906  1.00  0.00           O1-
HETATM   14  H1  UNL     1       2.084  -1.467  -0.653  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.159  -2.194   0.687  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.218  -0.823   1.040  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.004  -0.302  -0.121  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.593   2.143  -0.332  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.254   2.947  -0.298  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   10
CONECT    3    4    7
CONECT    4    5    5    6
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11
CONECT   11   12   12   13
END
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SMILES for HMDB0245521 (2,6-Dinitrotoluene)

CC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0245521 (2,6-Dinitrotoluene)

InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-2,6-dinitrobenzeneChEBI
2,6-DinitromethylbenzeneChEBI
2,6-DNTChEBI
DNTHMDB
Chemical FormulaC7H6N2O4
Average Molecular Weight182.1335
Monoisotopic Molecular Weight182.03275669
IUPAC Name2-methyl-1,3-dinitrobenzene
Traditional Name2,6-dinitrotoluene
CAS Registry NumberNot Available
SMILES
CC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
InChI KeyXTRDKALNCIHHNI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDinitrotoluenes
Alternative Parents
Substituents
  • Dinitrotoluene
  • Nitrobenzene
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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
logP1.81ALOGPS
logP2.37ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.64 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.75 m³·mol⁻¹ChemAxon
Polarizability15.45 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]+126.40630932474
DeepCCS[M-H]-123.14430932474
DeepCCS[M-2H]-159.0530932474
DeepCCS[M+Na]+134.86230932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-129.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.824 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1570.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid491.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid160.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid301.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid79.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid450.7 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 Acid559.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)360.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1124.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid458.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1210.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid386.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate573.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA545.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water149.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-DinitrotolueneCC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O2428.2Standard polar33892256
2,6-DinitrotolueneCC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O1388.3Standard non polar33892256
2,6-DinitrotolueneCC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O1447.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dinitrotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0032-9400000000-187f76ebf7bf7a3b53ee2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dinitrotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-02vl-9400000000-c50d5d0c3a8c5a66e6b12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dinitrotoluene 10V, Positive-QTOFsplash10-001i-0900000000-cdceb2b78695e9fc35482016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dinitrotoluene 20V, Positive-QTOFsplash10-056r-0900000000-7963147e1fc7b2b2f6712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dinitrotoluene 40V, Positive-QTOFsplash10-057i-1900000000-af99bdbd9be26e87e7082016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dinitrotoluene 10V, Negative-QTOFsplash10-001i-0900000000-516591494f516055d4c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dinitrotoluene 20V, Negative-QTOFsplash10-001i-0900000000-5fc7b4abdf242577d41e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dinitrotoluene 40V, Negative-QTOFsplash10-00ai-1900000000-83598c0a5f572aec6db02016-08-03Wishart 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 ID11320
KEGG Compound IDC11008
BioCyc IDCPD-9133
BiGG IDNot Available
Wikipedia Link2,4-Dinitrotoluene
METLIN IDNot Available
PubChem Compound11813
PDB IDNot Available
ChEBI ID957
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 ]