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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:15:30 UTC

Update Date

2021-09-26 22:56:49 UTC

HMDB ID

HMDB0247249

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Ethoxyresorufin

Description

7-Ethoxyresorufin, also known as 7-ethoxyphenoxazone, belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Based on a literature review a significant number of articles have been published on 7-Ethoxyresorufin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-ethoxyresorufin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Ethoxyresorufin 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

HMDB0247249
     RDKit          3D
7-Ethoxyresorufin
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.8579    0.3229    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -1.0568    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.0150    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.6374    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.2454   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    0.1257   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.1247   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.4909   -1.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    0.4818   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.8483   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    0.8051   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.4136    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.3822    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.0399    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.0673    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.2787    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.2655    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.6356    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    0.6863    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.0200    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.2918   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.7310   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.4776    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.2244   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.4356   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.1561   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    1.0919   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.2727    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -0.9438    1.9717 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 17  7  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 18 29  1  0
M  END


  Mrv1652309112102152D          

 18 20  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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    0.8250    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 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
    2.1434    1.2375    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247249

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3

> <INCHI_KEY>
CRCWUBLTFGOMDD-UHFFFAOYSA-N

> <FORMULA>
C14H11NO3

> <MOLECULAR_WEIGHT>
241.246

> <EXACT_MASS>
241.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.238450996464664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethoxy-3H-phenoxazin-3-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.276891409

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22823459779732935

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
71.15549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyresorufin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247249
     RDKit          3D
7-Ethoxyresorufin
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.8579    0.3229    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -1.0568    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.0150    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.6374    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.2454   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    0.1257   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.1247   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.4909   -1.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    0.4818   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.8483   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    0.8051   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.4136    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.3822    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.0399    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.0673    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.2787    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.2655    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.6356    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    0.6863    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.0200    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.2918   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.7310   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.4776    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.2244   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.4356   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.1561   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    1.0919   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.2727    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -0.9438    1.9717 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 17  7  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 18 29  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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   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       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17    6                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0247249
HETATM    1  C1  UNL     1      -4.858   0.323   0.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.425  -1.057   0.511  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.131  -1.015   0.992  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.986  -0.637   0.303  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.009  -0.245  -1.019  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.845   0.126  -1.672  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.385   0.125  -1.048  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.503   0.491  -1.708  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.693   0.482  -1.077  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.857   0.848  -1.716  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.024   0.805  -0.983  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.046   0.414   0.337  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.131   0.382   0.990  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.908   0.040   1.012  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.708   0.067   0.315  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.581  -0.279   0.904  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.422  -0.266   0.275  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.747  -0.636   0.923  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.716   0.686   0.695  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.992   1.020   0.152  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.183   0.292  -0.964  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.421  -1.731  -0.392  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.094  -1.478   1.292  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.945  -0.224  -1.582  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.860   0.436  -2.716  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.834   1.156  -2.756  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.938   1.092  -1.480  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.890  -0.273   2.048  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.709  -0.944   1.972  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   17
CONECT    8    9    9
CONECT    9   10   15
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   14
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17
CONECT   17   18   18
CONECT   18   29
END

HMDB0247249
     RDKit          3D
7-Ethoxyresorufin
 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.8579    0.3229    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -1.0568    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -1.0150    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.6374    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.2454   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    0.1257   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.1247   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.4909   -1.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    0.4818   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.8483   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    0.8051   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.4136    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.3822    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.0399    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.0673    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.2787    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.2655    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.6356    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    0.6863    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.0200    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.2918   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.7310   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.4776    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.2244   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.4356   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.1561   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    1.0919   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.2727    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -0.9438    1.9717 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 17  7  1  0
 15  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 18 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Ethoxyphenoxazone	ChEBI
Ethoxyresorufin	ChEBI
Resorufin ethyl ether	ChEBI
7-Ethoxy-3H-phenoxazin-3-one	HMDB

Chemical Formula

C₁₄H₁₁NO₃

Average Molecular Weight

241.246

Monoisotopic Molecular Weight

241.073893218

IUPAC Name

7-ethoxy-3H-phenoxazin-3-one

Traditional Name

ethoxyresorufin

CAS Registry Number

Not Available

SMILES

CCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2

InChI Identifier

InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3

InChI Key

CRCWUBLTFGOMDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Phenoxazines

Direct Parent

Phenoxazines

Alternative Parents

Substituents

Phenoxazine
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Cyclic ketone
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenoxazine (CHEBI:34480 )

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	2.31	ALOGPS
logP	2.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.16 m³·mol⁻¹	ChemAxon
Polarizability	25.24 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]+	156.99	30932474
DeepCCS	[M-H]-	154.632	30932474
DeepCCS	[M-2H]-	187.518	30932474
DeepCCS	[M+Na]+	163.083	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	157.0	32859911
AllCCS	[M+Na]+	158.0	32859911
AllCCS	[M-H]-	157.9	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	156.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.175 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1775.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	440.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	169.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	269.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	557.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	508.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1201.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	371.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1323.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	446.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	413.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	68.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Ethoxyresorufin	CCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2	3109.3	Standard polar	33892256
7-Ethoxyresorufin	CCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2	2290.9	Standard non polar	33892256
7-Ethoxyresorufin	CCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2	2323.7	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 - 7-Ethoxyresorufin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-0960000000-ef573f73e2c5f011b733	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Ethoxyresorufin 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 - 7-Ethoxyresorufin 10V, Positive-QTOF	splash10-0006-0090000000-fc0fcae79a70245b48a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethoxyresorufin 20V, Positive-QTOF	splash10-0006-0090000000-18e0aa88dbecdb80a286	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethoxyresorufin 40V, Positive-QTOF	splash10-03kj-0930000000-e005e899a160086dfe5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethoxyresorufin 10V, Negative-QTOF	splash10-0006-0090000000-548389a153a0afbb27a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethoxyresorufin 20V, Negative-QTOF	splash10-03di-0090000000-af1caffc9fb65977e90c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethoxyresorufin 40V, Negative-QTOF	splash10-001i-0920000000-29d5135da4c534ef9717	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

3178

KEGG Compound ID

C13630

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3294

PDB ID

Not Available

ChEBI ID

34480

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 7-Ethoxyresorufin (HMDB0247249)

MOL for HMDB0247249 (7-Ethoxyresorufin)

3D MOL for HMDB0247249 (7-Ethoxyresorufin)

3D SDF for HMDB0247249 (7-Ethoxyresorufin)

3D-SDF for HMDB0247249 (7-Ethoxyresorufin)

PDB for HMDB0247249 (7-Ethoxyresorufin)

3D PDB for HMDB0247249 (7-Ethoxyresorufin)

SMILES for HMDB0247249 (7-Ethoxyresorufin)

INCHI for HMDB0247249 (7-Ethoxyresorufin)

Structure for HMDB0247249 (7-Ethoxyresorufin)

3D Structure for HMDB0247249 (7-Ethoxyresorufin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra