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Showing metabocard for 2,3-Dinitrotoluene (HMDB0245410)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:28:57 UTC
Update Date2021-09-26 22:53:52 UTC
HMDB IDHMDB0245410
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Dinitrotoluene
Description2,3-Dinitrotoluene, also known as 2,3-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. Based on a literature review a significant number of articles have been published on 2,3-Dinitrotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dinitrotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-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 HMDB0245410 (2,3-Dinitrotoluene)


  Mrv1572004191603422D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    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
    0.0000   -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 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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245410 (2,3-Dinitrotoluene)

HMDB0245410
     RDKit          3D
2,3-Dinitrotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3735   -0.4962   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.6147   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -1.8311   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.9270   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.7685   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    0.4835    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.6402    0.1625 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7575    2.7363   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    1.4571    0.8812 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1155    0.5473    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.8048    0.1481 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7826    2.5483   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.2269    1.3499 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6948    0.5309    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -1.1620    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.7087   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.7138   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -2.8865   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.8668   -0.0924 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
  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  2  0
 11 13  1  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
M  CHG  4   7   1   9  -1  11   1  13  -1
M  END
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3D SDF for HMDB0245410 (2,3-Dinitrotoluene)


  Mrv1572004191603422D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    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
    0.0000   -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 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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245410

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(=CC=C1)N(=O)=O)N(=O)=O

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

> <INCHI_KEY>
DYSXLQBUUOPLBB-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O4

> <MOLECULAR_WEIGHT>
182.135

> <EXACT_MASS>
182.032756681

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.422175983541461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.366635584

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
45.7486

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245410 (2,3-Dinitrotoluene)

HMDB0245410
     RDKit          3D
2,3-Dinitrotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3735   -0.4962   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.6147   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -1.8311   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.9270   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.7685   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    0.4835    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.6402    0.1625 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7575    2.7363   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    1.4571    0.8812 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1155    0.5473    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.8048    0.1481 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7826    2.5483   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.2269    1.3499 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6948    0.5309    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -1.1620    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.7087   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.7138   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -2.8865   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.8668   -0.0924 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
  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  2  0
 11 13  1  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
M  CHG  4   7   1   9  -1  11   1  13  -1
M  END
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PDB for HMDB0245410 (2,3-Dinitrotoluene)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       1.334   2.310   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  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    6   10   11                                                  
CONECT    9    7   12   13                                                  
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245410 (2,3-Dinitrotoluene)

COMPND    HMDB0245410
HETATM    1  C1  UNL     1       2.374  -0.496  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.901  -0.615  -0.091  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.302  -1.831  -0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.069  -1.927  -0.205  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.823  -0.768  -0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.258   0.483   0.022  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.059   1.640   0.162  1.00  0.00           N1+
HETATM    8  O1  UNL     1      -1.758   2.736  -0.308  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.258   1.457   0.881  1.00  0.00           O1-
HETATM   10  C7  UNL     1       0.115   0.547   0.021  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.736   1.805   0.148  1.00  0.00           N1+
HETATM   12  O3  UNL     1       0.783   2.548  -0.845  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.298   2.227   1.350  1.00  0.00           O1-
HETATM   14  H1  UNL     1       2.695   0.531   0.221  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.721  -1.162   0.743  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.833  -0.709  -1.054  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.918  -2.714  -0.290  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.546  -2.886  -0.290  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.904  -0.867  -0.092  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   10
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11
CONECT   11   12   12   13
END
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SMILES for HMDB0245410 (2,3-Dinitrotoluene)

CC1=C(C(=CC=C1)N(=O)=O)N(=O)=O
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INCHI for HMDB0245410 (2,3-Dinitrotoluene)

InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-DNTChEBI
2,3-DinitrotolueneMeSH
Chemical FormulaC7H6N2O4
Average Molecular Weight182.135
Monoisotopic Molecular Weight182.032756681
IUPAC Name1-methyl-2,3-dinitrobenzene
Traditional Name2,3-dinitrotoluene
CAS Registry NumberNot Available
SMILES
CC1=C(C(=CC=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
InChI KeyDYSXLQBUUOPLBB-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 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
logP1.88ALOGPS
logP2.37ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.64 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.75 m³·mol⁻¹ChemAxon
Polarizability15.42 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]+134.22430932474
DeepCCS[M-H]-131.82930932474
DeepCCS[M-2H]-166.98830932474
DeepCCS[M+Na]+142.24630932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.532859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-127.332859911
AllCCS[M+HCOO]-127.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-DinitrotolueneCC1=C(C(=CC=C1)N(=O)=O)N(=O)=O2137.9Standard polar33892256
2,3-DinitrotolueneCC1=C(C(=CC=C1)N(=O)=O)N(=O)=O1500.2Standard non polar33892256
2,3-DinitrotolueneCC1=C(C(=CC=C1)N(=O)=O)N(=O)=O1556.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dinitrotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001a-9300000000-d229488d343ff8c716612021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dinitrotoluene 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 - 2,3-Dinitrotoluene 10V, Positive-QTOFsplash10-001i-0900000000-a5fbbe5fe3024834dec12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dinitrotoluene 20V, Positive-QTOFsplash10-0a6r-0900000000-2659683f263a43d8a4b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dinitrotoluene 40V, Positive-QTOFsplash10-056r-0900000000-5259568b193d288ad5892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dinitrotoluene 10V, Negative-QTOFsplash10-001i-0900000000-3836961d9806437245dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dinitrotoluene 20V, Negative-QTOFsplash10-001i-0900000000-165fbd3a23d990fb86262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dinitrotoluene 40V, Negative-QTOFsplash10-00ec-0900000000-c0d2987a77c0ba84b6732016-08-03Wishart 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 ID11268
KEGG Compound IDNot Available
BioCyc IDCPD-18108
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11761
PDB IDNot Available
ChEBI ID142287
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 ]