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Showing metabocard for 4,5-Dimethoxybenzene-1,2-diamine (HMDB0246610)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:37:33 UTC
Update Date2021-09-26 22:55:48 UTC
HMDB IDHMDB0246610
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,5-Dimethoxybenzene-1,2-diamine
Description4,5-Dimethoxybenzene-1,2-diamine, also known as 1,2-diamino-4,5-dimethoxybenzene or DADMB, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 4,5-Dimethoxybenzene-1,2-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-dimethoxybenzene-1,2-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Dimethoxybenzene-1,2-diamine 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 HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)


  Mrv1652309112101372D          

 12 12  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
    0.7145    2.0625    0.0000 O   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
    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   -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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)

HMDB0246610
     RDKit          3D
4,5-Dimethoxybenzene-1,2-diamine
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2791    3.2622   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    1.8887   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    0.9157   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.2152   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.1891   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.5436    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.1156    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.1569    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -1.4340    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -0.3920   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.6914   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -2.0231   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    3.7154   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    3.5153   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    3.6790    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    2.2483   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.9993    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.3235   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.9395    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -3.1233   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -2.4735    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.4298    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -2.7060   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.0105   -0.3412 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  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)


  Mrv1652309112101372D          

 12 12  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
    0.7145    2.0625    0.0000 O   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
    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   -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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246610

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,9-10H2,1-2H3

> <INCHI_KEY>
SKIUVOVOIJBJPN-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.196

> <EXACT_MASS>
168.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.539334882850433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethoxybenzene-1,2-diamine

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
5.137666666665819e-05

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.652176828803773

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
48.385200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethoxybenzene-1,2-diamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)

HMDB0246610
     RDKit          3D
4,5-Dimethoxybenzene-1,2-diamine
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2791    3.2622   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    1.8887   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    0.9157   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    1.2152   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.1891   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.5436    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.1156    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.1569    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -1.4340    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -0.3920   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.6914   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -2.0231   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    3.7154   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    3.5153   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    3.6790    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    2.2483   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.9993    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.3235   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.9395    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -3.1233   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -2.4735    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.4298    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -2.7060   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.0105   -0.3412 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  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    4   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)

COMPND    HMDB0246610
HETATM    1  C1  UNL     1       1.279   3.262  -0.406  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.520   1.889  -0.314  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.544   0.916  -0.193  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.791   1.215  -0.152  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.720   0.189  -0.030  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.082   0.544   0.009  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.277  -1.116   0.048  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.248  -2.157   0.173  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.072  -1.434   0.007  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.960  -0.392  -0.114  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.327  -0.691  -0.157  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.791  -2.023  -0.079  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.161   3.715  -0.940  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.349   3.515  -0.930  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.297   3.679   0.639  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.082   2.248  -0.216  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.485   0.999   0.830  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.661   0.324  -0.831  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.217  -1.939   0.504  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.973  -3.123  -0.069  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.413  -2.474   0.069  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.696  -2.430   0.965  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.261  -2.706  -0.778  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.867  -2.010  -0.341  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   16
CONECT    5    6    7    7
CONECT    6   17   18
CONECT    7    8    9
CONECT    8   19   20
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   12
CONECT   12   22   23   24
END
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SMILES for HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)

COC1=C(OC)C=C(N)C(N)=C1
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INCHI for HMDB0246610 (4,5-Dimethoxybenzene-1,2-diamine)

InChI=1S/C8H12N2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,9-10H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-Diamino-4,5-dimethoxybenzeneHMDB
4,5-Dimethoxy-1,2-diaminobenzeneHMDB
DADMBHMDB
Chemical FormulaC8H12N2O2
Average Molecular Weight168.196
Monoisotopic Molecular Weight168.089877634
IUPAC Name4,5-dimethoxybenzene-1,2-diamine
Traditional Name4,5-dimethoxybenzene-1,2-diamine
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(N)C(N)=C1
InChI Identifier
InChI=1S/C8H12N2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,9-10H2,1-2H3
InChI KeySKIUVOVOIJBJPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Aminophenyl ether
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Aniline or substituted anilines
  • Alkyl aryl ether
  • Ether
  • Primary amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.3ALOGPS
logP5.1e-05ChemAxon
logS-0.92ALOGPS
pKa (Strongest Basic)4.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.5 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.39 m³·mol⁻¹ChemAxon
Polarizability17.54 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]+141.68130932474
DeepCCS[M-H]-137.85430932474
DeepCCS[M-2H]-175.52930932474
DeepCCS[M+Na]+151.06830932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+142.132859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-136.732859911
AllCCS[M+HCOO]-138.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.8241 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1182.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid279.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid96.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid54.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid244.0 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 Acid293.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)119.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid763.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid57.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid852.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate425.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA376.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water89.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dimethoxybenzene-1,2-diamineCOC1=C(OC)C=C(N)C(N)=C12444.3Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamineCOC1=C(OC)C=C(N)C(N)=C11535.8Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamineCOC1=C(OC)C=C(N)C(N)=C11696.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4,5-Dimethoxybenzene-1,2-diamine,1TMS,isomer #1COC1=CC(N)=C(N[Si](C)(C)C)C=C1OC1795.3Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,1TMS,isomer #1COC1=CC(N)=C(N[Si](C)(C)C)C=C1OC1807.8Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,1TMS,isomer #1COC1=CC(N)=C(N[Si](C)(C)C)C=C1OC2725.7Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TMS,isomer #1COC1=CC(N[Si](C)(C)C)=C(N[Si](C)(C)C)C=C1OC1862.1Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TMS,isomer #1COC1=CC(N[Si](C)(C)C)=C(N[Si](C)(C)C)C=C1OC1950.3Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TMS,isomer #1COC1=CC(N[Si](C)(C)C)=C(N[Si](C)(C)C)C=C1OC2361.1Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TMS,isomer #2COC1=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1852.2Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TMS,isomer #2COC1=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1921.9Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TMS,isomer #2COC1=CC(N)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC2377.7Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,3TMS,isomer #1COC1=CC(N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1945.8Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,3TMS,isomer #1COC1=CC(N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC2002.9Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,3TMS,isomer #1COC1=CC(N[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC2171.8Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,4TMS,isomer #1COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1938.0Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,4TMS,isomer #1COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC2095.7Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,4TMS,isomer #1COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OC2060.2Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,1TBDMS,isomer #1COC1=CC(N)=C(N[Si](C)(C)C(C)(C)C)C=C1OC2050.9Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,1TBDMS,isomer #1COC1=CC(N)=C(N[Si](C)(C)C(C)(C)C)C=C1OC2002.4Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,1TBDMS,isomer #1COC1=CC(N)=C(N[Si](C)(C)C(C)(C)C)C=C1OC2810.6Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C1OC2384.1Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C1OC2364.2Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C=C1OC2503.7Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TBDMS,isomer #2COC1=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2324.4Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TBDMS,isomer #2COC1=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2333.3Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,2TBDMS,isomer #2COC1=CC(N)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2489.1Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,3TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2597.6Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,3TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2606.6Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,3TBDMS,isomer #1COC1=CC(N[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2483.7Standard polar33892256
4,5-Dimethoxybenzene-1,2-diamine,4TBDMS,isomer #1COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2774.3Semi standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,4TBDMS,isomer #1COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2835.5Standard non polar33892256
4,5-Dimethoxybenzene-1,2-diamine,4TBDMS,isomer #1COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC2494.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethoxybenzene-1,2-diamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-2f6030927454ad5375b82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethoxybenzene-1,2-diamine 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 - 4,5-Dimethoxybenzene-1,2-diamine 10V, Positive-QTOFsplash10-014i-0900000000-bb8e97763783b02e6c4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethoxybenzene-1,2-diamine 20V, Positive-QTOFsplash10-014i-1900000000-c941c6bc07bcf6aad5892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethoxybenzene-1,2-diamine 40V, Positive-QTOFsplash10-053u-9100000000-48b4fd73d56d9c6a2c1e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethoxybenzene-1,2-diamine 10V, Negative-QTOFsplash10-014i-0900000000-8bb895dc74479c7e2fcc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethoxybenzene-1,2-diamine 20V, Negative-QTOFsplash10-014i-1900000000-5896e016820988e82d482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethoxybenzene-1,2-diamine 40V, Negative-QTOFsplash10-0a4i-9200000000-4b6e0b754004d385f3ec2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID134795
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152939
PDB IDNot Available
ChEBI IDNot Available
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 ]