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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:17:59 UTC

Update Date

2021-09-26 22:53:32 UTC

HMDB ID

HMDB0245206

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methoxyidazoxan

Description

2-Methoxyidazoxan, also known as RX 821002, belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. Based on a literature review a significant number of articles have been published on 2-Methoxyidazoxan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxyidazoxan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxyidazoxan 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245206
     RDKit          3D
2-Methoxyidazoxan
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.9721    3.0129   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    2.4878    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.1392    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.3261    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    0.7540   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.3211   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -1.4782   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.1067    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.8018    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -0.4942    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.7466    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.6652    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.9001    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.1961   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.2902   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.0417   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.8766   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    2.8150   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    2.6769   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    4.1291   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.5452    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.0813   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.4517   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -2.4338   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.8009    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.8687    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5909    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.2007    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427   -2.6175    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -1.3786   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    0.2709   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  3  1  0
  8  4  1  0
 16 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

  Mrv1652309112100182D          

 17 19  0  0  0  0            999 V2000
    0.9626   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -1.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -0.3527    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245206

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(COC2=CC=CC=C2O1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)

> <INCHI_KEY>
HQGWKNGAKBPTBX-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.255

> <EXACT_MASS>
234.100442319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.0500488801592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.3745957046666668

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.0647159809028635

> <JCHEM_POLAR_SURFACE_AREA>
52.08

> <JCHEM_REFRACTIVITY>
60.84260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methoxy-3H-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245206
     RDKit          3D
2-Methoxyidazoxan
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.9721    3.0129   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    2.4878    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.1392    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.3261    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    0.7540   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.3211   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -1.4782   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.1067    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.8018    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -0.4942    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.7466    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.6652    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.9001    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.1961   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.2902   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.0417   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.8766   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    2.8150   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    2.6769   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    4.1291   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.5452    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.0813   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.4517   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -2.4338   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.8009    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.8687    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5909    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.2007    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427   -2.6175    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -1.3786   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    0.2709   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  3  1  0
  8  4  1  0
 16 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

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       1.797  -4.937   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.807  -3.757   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.291  -3.112   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.650  -2.389   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.383  -0.873   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.858  -0.658   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12   13                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    3                                                       
CONECT   13    3   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0245206
HETATM    1  C1  UNL     1      -0.972   3.013  -0.841  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.575   2.488   0.367  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.321   1.139   0.374  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.551   0.326   0.110  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.741   0.754  -0.100  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.682  -0.321  -0.319  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.780  -1.478  -0.685  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.576  -1.107   0.051  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.156   0.802   1.794  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.737  -0.494   1.837  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.753  -0.747   0.929  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.754  -1.665   1.216  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.755  -1.900   0.297  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.711  -1.196  -0.886  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.731  -0.290  -1.180  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.710  -0.042  -0.258  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.712   0.877  -0.548  1.00  0.00           O  
HETATM   18  H1  UNL     1      -0.142   2.815  -1.570  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.931   2.677  -1.228  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.025   4.129  -0.694  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.207  -0.545   0.649  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.404  -0.081  -1.124  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.630  -1.452  -1.773  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.206  -2.434  -0.319  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.902  -1.801   0.434  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.739   0.869   2.448  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.891   1.591   2.059  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.756  -2.201   2.159  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.543  -2.618   0.514  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.494  -1.379  -1.607  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.684   0.271  -2.108  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    9   17
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8   25
CONECT    9   10   26   27
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17
END

HMDB0245206
     RDKit          3D
2-Methoxyidazoxan
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.9721    3.0129   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    2.4878    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.1392    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.3261    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    0.7540   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.3211   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -1.4782   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.1067    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.8018    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -0.4942    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.7466    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.6652    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.9001    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.1961   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.2902   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.0417   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.8766   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    2.8150   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    2.6769   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    4.1291   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.5452    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.0813   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.4517   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -2.4338   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.8009    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.8687    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5909    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.2007    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427   -2.6175    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -1.3786   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    0.2709   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  3  1  0
  8  4  1  0
 16 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[2-(2-Methoxy-1,4-benzodioxanyl)]imidazoline	ChEBI
alpha-Methoxyidazoxan	ChEBI
RX 821002	ChEBI
RX-821002	ChEBI
a-Methoxyidazoxan	Generator
Α-methoxyidazoxan	Generator
2-(2-Methoxy-2,3-dihydrobenzo(1,4)dioxin-2-yl)-4,5-dihydro-1H-imidazole	HMDB
2-Methoxyidazoxan hydrochloride	HMDB

Chemical Formula

C₁₂H₁₄N₂O₃

Average Molecular Weight

234.255

Monoisotopic Molecular Weight

234.100442319

IUPAC Name

2-(2-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

Traditional Name

2-(2-methoxy-3H-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

CAS Registry Number

Not Available

SMILES

COC1(COC2=CC=CC=C2O1)C1=NCCN1

InChI Identifier

InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)

InChI Key

HQGWKNGAKBPTBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Benzo-1,4-dioxanes

Direct Parent

Benzo-1,4-dioxanes

Alternative Parents

Substituents

Benzo-1,4-dioxane
Alkyl aryl ether
Ketal
Para-dioxin
Benzenoid
Imidolactam
2-imidazoline
Acetal
Amidine
Carboxylic acid amidine
Ether
Carboximidamide
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic 1,3-dipolar compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ring assembly (CHEBI:73287 )
cyclic ketal (CHEBI:73287 )
benzodioxine (CHEBI:73287 )
imidazolines (CHEBI:73287 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.01	ALOGPS
logP	1.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	7.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.08 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.84 m³·mol⁻¹	ChemAxon
Polarizability	24.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.28	30932474
DeepCCS	[M-H]-	145.922	30932474
DeepCCS	[M-2H]-	179.37	30932474
DeepCCS	[M+Na]+	154.373	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.1	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.9	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	154.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxyidazoxan	COC1(COC2=CC=CC=C2O1)C1=NCCN1	2888.0	Standard polar	33892256
2-Methoxyidazoxan	COC1(COC2=CC=CC=C2O1)C1=NCCN1	1959.4	Standard non polar	33892256
2-Methoxyidazoxan	COC1(COC2=CC=CC=C2O1)C1=NCCN1	1995.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxyidazoxan,1TMS,isomer #1	COC1(C2=NCCN2[Si](C)(C)C)COC2=CC=CC=C2O1	2052.4	Semi standard non polar	33892256
2-Methoxyidazoxan,1TMS,isomer #1	COC1(C2=NCCN2[Si](C)(C)C)COC2=CC=CC=C2O1	1903.6	Standard non polar	33892256
2-Methoxyidazoxan,1TMS,isomer #1	COC1(C2=NCCN2[Si](C)(C)C)COC2=CC=CC=C2O1	3017.7	Standard polar	33892256
2-Methoxyidazoxan,1TBDMS,isomer #1	COC1(C2=NCCN2[Si](C)(C)C(C)(C)C)COC2=CC=CC=C2O1	2277.2	Semi standard non polar	33892256
2-Methoxyidazoxan,1TBDMS,isomer #1	COC1(C2=NCCN2[Si](C)(C)C(C)(C)C)COC2=CC=CC=C2O1	2112.1	Standard non polar	33892256
2-Methoxyidazoxan,1TBDMS,isomer #1	COC1(C2=NCCN2[Si](C)(C)C(C)(C)C)COC2=CC=CC=C2O1	3165.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyidazoxan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-6490000000-a21bd8b6fa548cc24dd2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxyidazoxan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyidazoxan 10V, Positive-QTOF	splash10-000i-0090000000-35485c995c986aec4eb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyidazoxan 20V, Positive-QTOF	splash10-000i-1390000000-5a3f090fb5d65f449c53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyidazoxan 40V, Positive-QTOF	splash10-00kk-9500000000-cd90822814eb9be3d449	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyidazoxan 10V, Negative-QTOF	splash10-001i-1090000000-8477ead5698cc2b79e99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyidazoxan 20V, Negative-QTOF	splash10-0f89-5590000000-47b634dba70142299969	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxyidazoxan 40V, Negative-QTOF	splash10-066u-9510000000-8ea7d6845f056b3453bf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108094

PDB ID

Not Available

ChEBI ID

73287

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2-Methoxyidazoxan (HMDB0245206)

MOL for HMDB0245206 (2-Methoxyidazoxan)

3D MOL for HMDB0245206 (2-Methoxyidazoxan)

3D SDF for HMDB0245206 (2-Methoxyidazoxan)

3D-SDF for HMDB0245206 (2-Methoxyidazoxan)

PDB for HMDB0245206 (2-Methoxyidazoxan)

3D PDB for HMDB0245206 (2-Methoxyidazoxan)

SMILES for HMDB0245206 (2-Methoxyidazoxan)

INCHI for HMDB0245206 (2-Methoxyidazoxan)

Structure for HMDB0245206 (2-Methoxyidazoxan)

3D Structure for HMDB0245206 (2-Methoxyidazoxan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra