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Showing metabocard for Naftazone (HMDB0255426)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:03:42 UTC
Update Date2021-09-26 23:10:12 UTC
HMDB IDHMDB0255426
Secondary Accession NumbersNone
Metabolite Identification
Common NameNaftazone
DescriptionNaftazone, also known as etioven or haemostop, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review a significant number of articles have been published on Naftazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naftazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naftazone 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 HMDB0255426 (Naftazone)


  Mrv1652309112117042D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    1.4289   -0.0000    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  9  1  4  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
M  END
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3D MOL for HMDB0255426 (Naftazone)

HMDB0255426
     RDKit          3D
Naftazone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.9843   -0.0370   -1.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.0981   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -2.2352   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -0.9022    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.2914   -0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.0332    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.3309    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.5637    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    0.4296    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    0.6500    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    0.5184    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.1508   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.0770   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.0608   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.1682   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.5398   -2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.0358   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678    0.8241   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.4241    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.8524    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.9419    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    0.7113    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0384   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.3704   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.7081   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  6  1  0
 14  9  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 16 25  1  0
M  END
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3D SDF for HMDB0255426 (Naftazone)


  Mrv1652309112117042D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    1.4289   -0.0000    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  9  1  4  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
M  END
> <DATABASE_ID>
HMDB0255426

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)N=NC1=C(O)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)

> <INCHI_KEY>
AGSIRJFXAANBMW-UHFFFAOYSA-N

> <FORMULA>
C11H9N3O2

> <MOLECULAR_WEIGHT>
215.212

> <EXACT_MASS>
215.069476542

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49516173901168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1-hydroxynaphthalen-2-yl)imino]urea

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.9524862773333331

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.629745475075872

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.279685432503029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.078769039587976

> <JCHEM_POLAR_SURFACE_AREA>
88.04

> <JCHEM_REFRACTIVITY>
60.162200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-hydroxynaphthalen-2-yl)iminourea

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255426 (Naftazone)

HMDB0255426
     RDKit          3D
Naftazone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.9843   -0.0370   -1.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.0981   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -2.2352   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -0.9022    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.2914   -0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.0332    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.3309    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.5637    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    0.4296    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    0.6500    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    0.5184    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.1508   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.0770   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.0608   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.1682   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.5398   -2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.0358   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678    0.8241   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.4241    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.8524    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.9419    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    0.7113    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0384   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.3704   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.7081   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  6  1  0
 14  9  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0255426 (Naftazone)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0255426 (Naftazone)

COMPND    HMDB0255426
HETATM    1  N1  UNL     1      -4.984  -0.037  -1.041  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.314  -1.098  -0.387  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.834  -2.235  -0.346  1.00  0.00           O  
HETATM    4  N2  UNL     1      -3.056  -0.902   0.230  1.00  0.00           N  
HETATM    5  N3  UNL     1      -2.163  -0.291  -0.423  1.00  0.00           N  
HETATM    6  C2  UNL     1      -0.863  -0.033   0.085  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.633   0.331   1.375  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.659   0.564   1.791  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.711   0.430   0.909  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.029   0.650   1.269  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.083   0.518   0.397  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.847   0.151  -0.905  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.548  -0.077  -1.299  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.509   0.061  -0.408  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.194  -0.168  -0.802  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.002  -0.540  -2.134  1.00  0.00           O  
HETATM   17  H1  UNL     1      -6.011  -0.036  -1.227  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.468   0.824  -1.380  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.490   0.424   2.033  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.845   0.852   2.813  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.201   0.942   2.308  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.079   0.711   0.768  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.678   0.038  -1.625  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.379  -0.370  -2.345  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.949  -0.708  -2.428  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   14
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15
CONECT   15   16
CONECT   16   25
END
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SMILES for HMDB0255426 (Naftazone)

NC(=O)N=NC1=C(O)C2=CC=CC=C2C=C1
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INCHI for HMDB0255426 (Naftazone)

InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)
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Synonyms
ValueSource
1,2-Naphthoquinone-2-semicarbazoneHMDB
EtiovenHMDB
HaemostopHMDB
MediavenHMDB
MetoreneHMDB
Chemical FormulaC11H9N3O2
Average Molecular Weight215.212
Monoisotopic Molecular Weight215.069476542
IUPAC Name[(1-hydroxynaphthalen-2-yl)imino]urea
Traditional Name(1-hydroxynaphthalen-2-yl)iminourea
CAS Registry NumberNot Available
SMILES
NC(=O)N=NC1=C(O)C2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)
InChI KeyAGSIRJFXAANBMW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 1-naphthol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Carbonic acid derivative
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP2.29ALOGPS
logP1.95ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.28ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.16 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings2ChemAxon
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]+149.40230932474
DeepCCS[M-H]-147.00630932474
DeepCCS[M-2H]-180.26430932474
DeepCCS[M+Na]+155.35630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NaftazoneNC(=O)N=NC1=C(O)C2=CC=CC=C2C=C13264.8Standard polar33892256
NaftazoneNC(=O)N=NC1=C(O)C2=CC=CC=C2C=C11869.2Standard non polar33892256
NaftazoneNC(=O)N=NC1=C(O)C2=CC=CC=C2C=C12186.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Naftazone,2TMS,isomer #1C[Si](C)(C)NC(=O)N=NC1=CC=C2C=CC=CC2=C1O[Si](C)(C)C2230.7Semi standard non polar33892256
Naftazone,2TMS,isomer #1C[Si](C)(C)NC(=O)N=NC1=CC=C2C=CC=CC2=C1O[Si](C)(C)C2399.3Standard non polar33892256
Naftazone,2TMS,isomer #1C[Si](C)(C)NC(=O)N=NC1=CC=C2C=CC=CC2=C1O[Si](C)(C)C3184.8Standard polar33892256
Naftazone,2TMS,isomer #2C[Si](C)(C)N(C(=O)N=NC1=CC=C2C=CC=CC2=C1O)[Si](C)(C)C2250.9Semi standard non polar33892256
Naftazone,2TMS,isomer #2C[Si](C)(C)N(C(=O)N=NC1=CC=C2C=CC=CC2=C1O)[Si](C)(C)C2504.9Standard non polar33892256
Naftazone,2TMS,isomer #2C[Si](C)(C)N(C(=O)N=NC1=CC=C2C=CC=CC2=C1O)[Si](C)(C)C3225.8Standard polar33892256
Naftazone,3TMS,isomer #1C[Si](C)(C)OC1=C(N=NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=CC=CC=C122281.0Semi standard non polar33892256
Naftazone,3TMS,isomer #1C[Si](C)(C)OC1=C(N=NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=CC=CC=C122499.6Standard non polar33892256
Naftazone,3TMS,isomer #1C[Si](C)(C)OC1=C(N=NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC2=CC=CC=C122855.4Standard polar33892256
Naftazone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)N=NC1=CC=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C2683.0Semi standard non polar33892256
Naftazone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)N=NC1=CC=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C2747.0Standard non polar33892256
Naftazone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)N=NC1=CC=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C3285.5Standard polar33892256
Naftazone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)N=NC1=CC=C2C=CC=CC2=C1O)[Si](C)(C)C(C)(C)C2718.6Semi standard non polar33892256
Naftazone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)N=NC1=CC=C2C=CC=CC2=C1O)[Si](C)(C)C(C)(C)C2866.5Standard non polar33892256
Naftazone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)N=NC1=CC=C2C=CC=CC2=C1O)[Si](C)(C)C(C)(C)C3206.4Standard polar33892256
Naftazone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(N=NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=CC=CC=C122925.5Semi standard non polar33892256
Naftazone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(N=NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=CC=CC=C123064.5Standard non polar33892256
Naftazone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(N=NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=CC=CC=C123084.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Naftazone GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-6900000000-9ea0dfd9e603e9b22f022021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Naftazone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Naftazone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Naftazone GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Naftazone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Naftazone GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71688
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 ]