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Showing metabocard for 2,4-Dinitrotoluene (HMDB0245464)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:49 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245464
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dinitrotoluene
Description2,4-Dinitrotoluene, also known as 2,4-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. 2,4-Dinitrotoluene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 2,4-Dinitrotoluene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 2,4-Dinitrotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dinitrotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-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 HMDB0245464 (2,4-Dinitrotoluene)


  Mrv0541 02241204172D          

 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
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -0.7145   -1.2375    0.0000 O   0  5  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  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
  5 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
Download

3D MOL for HMDB0245464 (2,4-Dinitrotoluene)

HMDB0245464
     RDKit          3D
2,4-Dinitrotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4560   -0.7861   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.4879   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -1.4093   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -1.1538   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.0237   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    0.2894   -0.1582 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9122   -0.6045   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    1.4591    0.3311 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8841    0.9501    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.6896    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    1.6714    0.8961 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9895    2.4872    1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    1.7501    0.4477 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9336   -0.1397   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.8674   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -0.5300    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -2.3248   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -1.8968   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    1.8799    0.7461 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  2  0
  6  8  1  0
  5  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
  3 17  1  0
  4 18  1  0
  9 19  1  0
M  CHG  4   6   1   8  -1  11   1  13  -1
M  END
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3D SDF for HMDB0245464 (2,4-Dinitrotoluene)


  Mrv0541 02241204172D          

 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
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -0.7145   -1.2375    0.0000 O   0  5  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  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
  5 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>
HMDB0245464

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
RMBFBMJGBANMMK-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O4

> <MOLECULAR_WEIGHT>
182.1335

> <EXACT_MASS>
182.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.620859022405265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2,4-dinitrobenzene

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.366635584

> <ALOGPS_LOGS>
-3.27

> <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>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245464 (2,4-Dinitrotoluene)

HMDB0245464
     RDKit          3D
2,4-Dinitrotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4560   -0.7861   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.4879   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -1.4093   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -1.1538   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.0237   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    0.2894   -0.1582 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9122   -0.6045   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    1.4591    0.3311 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8841    0.9501    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    0.6896    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    1.6714    0.8961 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9895    2.4872    1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    1.7501    0.4477 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9336   -0.1397   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.8674   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -0.5300    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -2.3248   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -1.8968   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    1.8799    0.7461 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  2  0
  6  8  1  0
  5  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
  3 17  1  0
  4 18  1  0
  9 19  1  0
M  CHG  4   6   1   8  -1  11   1  13  -1
M  END
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PDB for HMDB0245464 (2,4-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       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   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 HMDB0245464 (2,4-Dinitrotoluene)

COMPND    HMDB0245464
HETATM    1  C1  UNL     1      -2.456  -0.786  -0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.998  -0.488  -0.130  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.090  -1.409  -0.636  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.264  -1.154  -0.644  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.779   0.024  -0.150  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.189   0.289  -0.158  1.00  0.00           N1+
HETATM    7  O1  UNL     1       3.912  -0.605  -0.635  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.708   1.459   0.331  1.00  0.00           O1-
HETATM    9  C6  UNL     1       0.884   0.950   0.358  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.481   0.690   0.364  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.365   1.671   0.896  1.00  0.00           N1+
HETATM   12  O3  UNL     1      -0.989   2.487   1.784  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.659   1.750   0.448  1.00  0.00           O1-
HETATM   14  H1  UNL     1      -2.934  -0.140  -0.886  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.622  -1.867  -0.338  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.906  -0.530   0.849  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.501  -2.325  -1.019  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.962  -1.897  -1.049  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.301   1.880   0.746  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    9
CONECT    6    7    7    8
CONECT    9   10   10   19
CONECT   10   11
CONECT   11   12   12   13
END
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SMILES for HMDB0245464 (2,4-Dinitrotoluene)

CC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0245464 (2,4-Dinitrotoluene)

InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dinitro-1-methylbenzeneChEBI
2,4-DinitromethylbenzeneChEBI
2,4-DinitrotoluolChEBI
2,4-DNTChEBI
DNTChEBI
Chemical FormulaC7H6N2O4
Average Molecular Weight182.1335
Monoisotopic Molecular Weight182.03275669
IUPAC Name1-methyl-2,4-dinitrobenzene
Traditional Name2,4-dinitrotoluene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
InChI KeyRMBFBMJGBANMMK-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 location
Process
Naturally occurring process
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
logP1.9ALOGPS
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
Polarizability15.62 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]+127.34830932474
DeepCCS[M-H]-124.08630932474
DeepCCS[M-2H]-160.09930932474
DeepCCS[M+Na]+135.90430932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-129.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DinitrotolueneCC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O2445.3Standard polar33892256
2,4-DinitrotolueneCC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O1447.9Standard non polar33892256
2,4-DinitrotolueneCC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O1511.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitrotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-8900000000-8c713ce1ff2117a2ada52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitrotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014r-9500000000-fd5b3e80ec9cfe014f6d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrotoluene 10V, Positive-QTOFsplash10-001i-0900000000-ff5582d43de35b65047b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrotoluene 20V, Positive-QTOFsplash10-0a6r-0900000000-814205d8ac41814fcb9c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrotoluene 40V, Positive-QTOFsplash10-056r-0900000000-66644cf7bead7f4e163a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrotoluene 10V, Negative-QTOFsplash10-001i-0900000000-a945c933127e627e04f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrotoluene 20V, Negative-QTOFsplash10-001i-0900000000-0ff4810f78737ce86f222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrotoluene 40V, Negative-QTOFsplash10-00e9-1900000000-dbb610db7909036e4b3b2016-08-03Wishart 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 ID8150
KEGG Compound IDC11006
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4-Dinitrotoluene
METLIN IDNot Available
PubChem Compound8461
PDB IDNot Available
ChEBI ID920
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 ]