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Showing metabocard for 2,4-Dinitroanisole (HMDB0245458)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:30 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245458
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dinitroanisole
Description2,4-Dinitroanisole, also known as alpha-dinitroanisole, belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. Based on a literature review a significant number of articles have been published on 2,4-Dinitroanisole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dinitroanisole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dinitroanisole 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 HMDB0245458 (2,4-Dinitroanisole)


  Mrv1572004221604082D          

 14 14  0  0  0  0            999 V2000
   -0.0000    2.4750    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
    0.0000   -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
    0.0000    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   -1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
   -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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  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
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
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3D MOL for HMDB0245458 (2,4-Dinitroanisole)

HMDB0245458
     RDKit          3D
2,4-Dinitroanisole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.0031   -0.8425   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    0.2457   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.0881   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -1.1250   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.2754   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.2235    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.4015    0.0955 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0684    0.5450    0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -1.5977   -0.2269 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3376    0.9769    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    1.1603    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    2.3871    0.6699 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0804    3.4862    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    2.3603    1.1499 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7850   -1.6858    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -0.5565   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.1754   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -1.9370   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -2.2418   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.8124    0.6682 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
Download

3D SDF for HMDB0245458 (2,4-Dinitroanisole)


  Mrv1572004221604082D          

 14 14  0  0  0  0            999 V2000
   -0.0000    2.4750    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
    0.0000   -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
    0.0000    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   -1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
   -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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  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
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245458

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C(C=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3

> <INCHI_KEY>
CVYZVNVPQRKDLW-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O5

> <MOLECULAR_WEIGHT>
198.134

> <EXACT_MASS>
198.027671301

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45501046270208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.695542929

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.969118740431107

> <JCHEM_PKA_STRONGEST_BASIC>
-4.962579268547896

> <JCHEM_POLAR_SURFACE_AREA>
100.86999999999999

> <JCHEM_REFRACTIVITY>
47.1706

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dinitro-O-cresol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245458 (2,4-Dinitroanisole)

HMDB0245458
     RDKit          3D
2,4-Dinitroanisole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.0031   -0.8425   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    0.2457   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.0881   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -1.1250   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.2754   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.2235    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.4015    0.0955 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0684    0.5450    0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -1.5977   -0.2269 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3376    0.9769    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    1.1603    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    2.3871    0.6699 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0804    3.4862    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    2.3603    1.1499 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7850   -1.6858    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -0.5565   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -1.1754   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -1.9370   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -2.2418   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.8124    0.6682 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
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PDB for HMDB0245458 (2,4-Dinitroanisole)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   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       0.000  -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   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  -2.310   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       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    8                                                  
CONECT    6    4    7    9                                                  
CONECT    7    3    6   14                                                  
CONECT    8    5   10   11                                                  
CONECT    9    6   12   13                                                  
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0245458 (2,4-Dinitroanisole)

COMPND    HMDB0245458
HETATM    1  C1  UNL     1      -3.003  -0.842  -0.454  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.170   0.246  -0.072  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.809   0.088  -0.030  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.218  -1.125  -0.356  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.152  -1.275  -0.311  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.945  -0.224   0.057  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.344  -0.401   0.095  1.00  0.00           N1+
HETATM    8  O2  UNL     1       4.068   0.545   0.427  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.909  -1.598  -0.227  1.00  0.00           O1-
HETATM   10  C6  UNL     1       1.338   0.977   0.378  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.030   1.160   0.343  1.00  0.00           C  
HETATM   12  N2  UNL     1      -0.666   2.387   0.670  1.00  0.00           N1+
HETATM   13  O4  UNL     1      -0.080   3.486   0.525  1.00  0.00           O  
HETATM   14  O5  UNL     1      -1.939   2.360   1.150  1.00  0.00           O1-
HETATM   15  H1  UNL     1      -2.785  -1.686   0.257  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.066  -0.557  -0.454  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.636  -1.175  -1.449  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.879  -1.937  -0.644  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.589  -2.242  -0.573  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.936   1.812   0.668  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   10
CONECT    7    8    8    9
CONECT   10   11   11   20
CONECT   11   12
CONECT   12   13   13   14
END
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SMILES for HMDB0245458 (2,4-Dinitroanisole)

COC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
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INCHI for HMDB0245458 (2,4-Dinitroanisole)

InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dinitro-1-methoxy-benzeneChEBI
2,4-Dinitrophenyl methyl etherChEBI
2,4-Dinitrophenylmethyl etherChEBI
2,4-NitroanisoleChEBI
alpha-DinitroanisoleChEBI
DinitroanisoleChEBI
a-DinitroanisoleGenerator
Α-dinitroanisoleGenerator
Chemical FormulaC7H6N2O5
Average Molecular Weight198.134
Monoisotopic Molecular Weight198.027671301
IUPAC Name1-methoxy-2,4-dinitrobenzene
Traditional Name4,6-dinitro-O-cresol
CAS Registry NumberNot Available
SMILES
COC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
InChI KeyCVYZVNVPQRKDLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Methoxyaniline
  • Phenoxy compound
  • Nitroaromatic compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.68ALOGPS
logP1.7ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)19.97ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area100.87 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.17 m³·mol⁻¹ChemAxon
Polarizability16.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.73930932474
DeepCCS[M-H]-138.38130932474
DeepCCS[M-2H]-173.06530932474
DeepCCS[M+Na]+148.6930932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+143.632859911
AllCCS[M+Na]+144.732859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DinitroanisoleCOC1=C(C=C(C=C1)N(=O)=O)N(=O)=O2547.6Standard polar33892256
2,4-DinitroanisoleCOC1=C(C=C(C=C1)N(=O)=O)N(=O)=O1574.1Standard non polar33892256
2,4-DinitroanisoleCOC1=C(C=C(C=C1)N(=O)=O)N(=O)=O1736.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitroanisole GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-7900000000-19901077df339daa07242021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitroanisole 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-Dinitroanisole 10V, Positive-QTOFsplash10-0002-0900000000-d7126267e2c78a5c19032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitroanisole 20V, Positive-QTOFsplash10-00dl-0900000000-53c586ba4f636e61c7c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitroanisole 40V, Positive-QTOFsplash10-0096-0900000000-c4e217055c67893939c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitroanisole 10V, Negative-QTOFsplash10-0002-0900000000-3268929b1636394238cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitroanisole 20V, Negative-QTOFsplash10-0002-0900000000-bbefe53da3f86c060eee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitroanisole 40V, Negative-QTOFsplash10-0076-2900000000-10c73769d1f418f6477f2016-08-03Wishart 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 ID8080
KEGG Compound IDNot Available
BioCyc IDCPD-17560
BiGG IDNot Available
Wikipedia Link2,4-Dinitroanisole
METLIN IDNot Available
PubChem Compound8385
PDB IDNot Available
ChEBI ID84559
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 ]