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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:36:53 UTC

Update Date

2021-09-26 23:16:01 UTC

HMDB ID

HMDB0258835

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Teroxirone

Description

tris[(oxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom. Based on a literature review very few articles have been published on tris[(oxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Teroxirone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Teroxirone 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

HMDB0258835
     RDKit          3D
Teroxirone
 36 39  0  0  0  0  0  0  0  0999 V2000
    2.0130    0.5927   -1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.2327   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.2016   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.6059   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    3.1194    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    4.5690    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.5350   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.8440    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    1.7540    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -0.4477    0.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -0.8063    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.9614    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.3293    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925   -0.0089    0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -1.3947   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -2.5732    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -1.0718   -0.8922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.0382   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -2.2400   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.7487    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -3.4933   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    3.1430   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    2.8036   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    2.6424    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    5.0990    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    5.1055   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.0289    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.7631    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -1.2461   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -1.8999    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4978    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -3.0017   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.6538   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.5169   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -2.2673    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -3.2591    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 21 19  1  0
  7  5  1  0
 14 12  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
M  END


  Mrv1533004261506192D          

 21 24  0  0  0  0            999 V2000
   -0.8250   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    0.5401    0.0000 O   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
  1  3  1  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  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
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258835

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2

> <INCHI_KEY>
OUPZKGBUJRBPGC-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O6

> <MOLECULAR_WEIGHT>
297.267

> <EXACT_MASS>
297.096085215

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.517765630232454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris[(oxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8399836320000005

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7111754667299848

> <JCHEM_POLAR_SURFACE_AREA>
95.22

> <JCHEM_REFRACTIVITY>
65.65200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258835
     RDKit          3D
Teroxirone
 36 39  0  0  0  0  0  0  0  0999 V2000
    2.0130    0.5927   -1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.2327   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.2016   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.6059   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    3.1194    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    4.5690    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.5350   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.8440    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    1.7540    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -0.4477    0.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -0.8063    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.9614    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.3293    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925   -0.0089    0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -1.3947   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -2.5732    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -1.0718   -0.8922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.0382   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -2.2400   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.7487    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -3.4933   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    3.1430   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    2.8036   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    2.6424    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    5.0990    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    5.1055   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.0289    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.7631    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -1.2461   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -1.8999    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4978    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -3.0017   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.6538   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.5169   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -2.2673    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -3.2591    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 21 19  1  0
  7  5  1  0
 14 12  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.540  -3.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -2.635   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -3.969   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.770  -1.095   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.104  -0.325   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.437  -1.095   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.437  -2.635   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -4.771  -0.325   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.771   1.215   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.105   1.985   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -3.437   1.985   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.104   1.215   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.770   1.985   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.437   3.525   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.104   4.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.628   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.564   4.295   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.105  -1.095   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.438  -0.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.978  -0.325   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.208   1.008   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    1                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11    5   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15                                                       
CONECT   18    8   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0258835
HETATM    1  O1  UNL     1       2.013   0.593  -1.796  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.018   0.233  -1.106  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.250   1.202  -0.595  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.524   2.606  -0.807  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.431   3.119   0.300  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.792   4.569   0.197  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.719   3.535  -0.031  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.805   0.844   0.136  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.527   1.754   0.617  1.00  0.00           O  
HETATM   10  N2  UNL     1      -1.127  -0.448   0.379  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.267  -0.806   1.168  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.502  -0.961   0.297  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.797  -1.329   0.902  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.492  -0.009   0.490  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.310  -1.395  -0.167  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.643  -2.573   0.077  1.00  0.00           O  
HETATM   17  N3  UNL     1       0.740  -1.072  -0.892  1.00  0.00           N  
HETATM   18  C10 UNL     1       1.644  -2.038  -1.461  1.00  0.00           C  
HETATM   19  C11 UNL     1       2.808  -2.240  -0.574  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.565  -2.749   0.815  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.255  -3.493  -0.177  1.00  0.00           O  
HETATM   22  H1  UNL     1      -0.446   3.143  -0.761  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.951   2.804  -1.808  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.337   2.642   1.296  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.826   5.099   1.176  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.511   5.106  -0.720  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.404  -0.029   1.939  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.064  -1.763   1.684  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.314  -1.246  -0.758  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.528  -1.900   0.288  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.808  -1.498   2.011  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.105  -3.002  -1.670  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.009  -1.654  -2.463  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.654  -1.517  -0.712  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.216  -2.267   1.589  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.667  -3.259   1.135  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    8
CONECT    4    5   22   23
CONECT    5    6    7   24
CONECT    6    7   25   26
CONECT    8    9    9   10
CONECT   10   11   15
CONECT   11   12   27   28
CONECT   12   13   14   29
CONECT   13   14   30   31
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   32   33
CONECT   19   20   21   34
CONECT   20   21   35   36
END

HMDB0258835
     RDKit          3D
Teroxirone
 36 39  0  0  0  0  0  0  0  0999 V2000
    2.0130    0.5927   -1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.2327   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.2016   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.6059   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    3.1194    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    4.5690    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.5350   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.8440    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    1.7540    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -0.4477    0.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -0.8063    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.9614    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.3293    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925   -0.0089    0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -1.3947   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -2.5732    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -1.0718   -0.8922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.0382   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -2.2400   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.7487    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -3.4933   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    3.1430   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    2.8036   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    2.6424    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    5.0990    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    5.1055   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.0289    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.7631    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -1.2461   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -1.8999    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4978    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -3.0017   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.6538   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.5169   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -2.2673    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -3.2591    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 21 19  1  0
  7  5  1  0
 14 12  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alphatgi	ChEMBL
Triglycidyl isocyanuric acid	Generator
TGIC	MeSH
alpha-1,3,5-Triglycidyl-S-triazinetrione	MeSH
Teroxirone	MeSH
1,3,5-Triglycidyl-S-triazinetrione	MeSH
Tepic	MeSH
alpha-TGT	MeSH
1,3,5-Triglycidyl isocyanurate	MeSH

Chemical Formula

C₁₂H₁₅N₃O₆

Average Molecular Weight

297.267

Monoisotopic Molecular Weight

297.096085215

IUPAC Name

tris[(oxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

Traditional Name

tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

CAS Registry Number

Not Available

SMILES

O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1

InChI Identifier

InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2

InChI Key

OUPZKGBUJRBPGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Triazinones

Direct Parent

Triazinones

Alternative Parents

Substituents

Triazinone
1,3,5-triazine
Heteroaromatic compound
Urea
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-0.95	ALOGPS
logP	-0.84	ChemAxon
logS	-0.34	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.65 m³·mol⁻¹	ChemAxon
Polarizability	27.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.216	30932474
DeepCCS	[M-H]-	159.858	30932474
DeepCCS	[M-2H]-	193.138	30932474
DeepCCS	[M+Na]+	168.365	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.2	32859911
AllCCS	[M-H]-	164.6	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Teroxirone	O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1	3309.2	Standard polar	33892256
Teroxirone	O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1	2351.2	Standard non polar	33892256
Teroxirone	O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1	2263.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Teroxirone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-4290000000-a4b853f307029fd64f57	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Teroxirone 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 - Teroxirone 10V, Positive-QTOF	splash10-0002-0090000000-1fe94c62f4504b21fe8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Teroxirone 20V, Positive-QTOF	splash10-0uka-4970000000-25cf40bfe24d6accae9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Teroxirone 40V, Positive-QTOF	splash10-0kgk-8960000000-c30e294dc39bd49d90e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Teroxirone 10V, Negative-QTOF	splash10-0002-0190000000-4c5f4bf0f82e3c088452	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Teroxirone 20V, Negative-QTOF	splash10-0006-0390000000-d0c913c60911511dcedc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Teroxirone 40V, Negative-QTOF	splash10-03e9-1910000000-3af9ad43effacaac2a67	2016-08-03	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

16226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 Teroxirone (HMDB0258835)

MOL for HMDB0258835 (Teroxirone)

3D MOL for HMDB0258835 (Teroxirone)

3D SDF for HMDB0258835 (Teroxirone)

3D-SDF for HMDB0258835 (Teroxirone)

PDB for HMDB0258835 (Teroxirone)

3D PDB for HMDB0258835 (Teroxirone)

SMILES for HMDB0258835 (Teroxirone)

INCHI for HMDB0258835 (Teroxirone)

Structure for HMDB0258835 (Teroxirone)

3D Structure for HMDB0258835 (Teroxirone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra