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Showing metabocard for Carbonyl cyanide p-trifluoromethoxyphenylhydrazone (HMDB0252179)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:57:56 UTC
Update Date2021-09-26 23:04:36 UTC
HMDB IDHMDB0252179
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbonyl cyanide p-trifluoromethoxyphenylhydrazone
DescriptionCarbonyl cyanide-p-trifluoromethoxyphenylhydrazone, also known as p-trifluoromethoxyphenylhydrazone, carbonyl cyanide or FCCP, belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review a significant number of articles have been published on Carbonyl cyanide-p-trifluoromethoxyphenylhydrazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbonyl cyanide p-trifluoromethoxyphenylhydrazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 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 HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)


  Mrv0541 02241204362D          

 18 18  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 F   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
    1.8414   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 F   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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
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3D MOL for HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)

HMDB0252179
     RDKit          3D
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.6627   -1.2916    1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -0.4174    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    0.6673   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    1.8130   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    2.7422   -0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.6135   -0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -0.5093   -0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.3639   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -1.4931   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -1.4443   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.2059   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.0744   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.0657    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    0.1808    1.0975 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.9924    2.0192 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    1.1930    1.7636 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.9411   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.8715   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.4520   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -2.4480   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -2.3476   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    1.8964   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.7457   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  2  0
 18  8  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 17 22  1  0
 18 23  1  0
M  END
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3D SDF for HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)


  Mrv0541 02241204362D          

 18 18  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 F   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
    1.8414   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 F   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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252179

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H

> <INCHI_KEY>
BMZRVOVNUMQTIN-UHFFFAOYSA-N

> <FORMULA>
C10H5F3N4O

> <MOLECULAR_WEIGHT>
254.1681

> <EXACT_MASS>
254.041545417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.412733490411718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.0206753426666655

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.201626019083726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2841475070651134

> <JCHEM_POLAR_SURFACE_AREA>
81.19999999999999

> <JCHEM_REFRACTIVITY>
52.55120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)

HMDB0252179
     RDKit          3D
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.6627   -1.2916    1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -0.4174    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    0.6673   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    1.8130   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    2.7422   -0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.6135   -0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -0.5093   -0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.3639   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -1.4931   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -1.4443   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.2059   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.0744   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.0657    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    0.1808    1.0975 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.9924    2.0192 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    1.1930    1.7636 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.9411   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.8715   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.4520   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -2.4480   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -2.3476   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    1.8964   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.7457   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  2  0
 18  8  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 17 22  1  0
 18 23  1  0
M  END
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PDB for HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  F   UNK     0       4.001  -3.850   0.000  0.00  0.00           F+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       3.437  -1.746   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       1.897  -4.414   0.000  0.00  0.00           F+0
HETATM    5  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667   7.700   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18                                                       
CONECT   18   17    6                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
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3D PDB for HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)

COMPND    HMDB0252179
HETATM    1  N1  UNL     1      -4.663  -1.292   1.206  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.296  -0.417   0.534  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.858   0.667  -0.293  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.701   1.813  -0.451  1.00  0.00           C  
HETATM    5  N2  UNL     1      -5.394   2.742  -0.562  1.00  0.00           N  
HETATM    6  N3  UNL     1      -2.718   0.614  -0.889  1.00  0.00           N  
HETATM    7  N4  UNL     1      -1.903  -0.509  -0.729  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.491  -0.364  -0.568  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.278  -1.493  -0.412  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.653  -1.444  -0.250  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.265  -0.206  -0.246  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.620  -0.074  -0.091  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.230   0.066   1.193  1.00  0.00           C  
HETATM   14  F1  UNL     1       5.587   0.181   1.097  1.00  0.00           F  
HETATM   15  F2  UNL     1       3.936  -0.992   2.019  1.00  0.00           F  
HETATM   16  F3  UNL     1       3.648   1.193   1.764  1.00  0.00           F  
HETATM   17  C9  UNL     1       1.501   0.941  -0.402  1.00  0.00           C  
HETATM   18  C10 UNL     1       0.117   0.872  -0.564  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.347  -1.452  -0.729  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.215  -2.448  -0.418  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.245  -2.348  -0.129  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.986   1.896  -0.397  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.478   1.746  -0.684  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    6
CONECT    4    5    5    5
CONECT    6    7
CONECT    7    8   19
CONECT    8    9    9   18
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   17
CONECT   12   13
CONECT   13   14   15   16
CONECT   17   18   18   22
CONECT   18   23
END
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SMILES for HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)

FC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C1
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INCHI for HMDB0252179 (Carbonyl cyanide p-trifluoromethoxyphenylhydrazone)

InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H
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Synonyms
ValueSource
Carbonyl cyanide 4-trifluoromethoxyphenylhydrazoneChEBI
Carbonylcyanide-p-trifluoromethoxyphenylhydrazoneChEBI
FCCPChEBI
(4-(Trifluoromethoxy)phenyl)hydrazonopropanedinitrileMeSH
Carbonyl cyanide p trifluoromethoxyphenylhydrazoneMeSH
Carbonyl cyanide p-trifluoromethoxyphenylhydrazoneMeSH
Carbonyl cyanide para trifluoromethoxyphenylhydrazoneMeSH
Carbonyl cyanide para-trifluoromethoxyphenylhydrazoneMeSH
Cyanide p-trifluoromethoxyphenylhydrazone, carbonylMeSH
Cyanide para-trifluoromethoxyphenylhydrazone, carbonylMeSH
p-Trifluoromethoxyphenylhydrazone, carbonyl cyanideMeSH
Para-trifluoromethoxyphenylhydrazone, carbonyl cyanideMeSH
Chemical FormulaC10H5F3N4O
Average Molecular Weight254.1681
Monoisotopic Molecular Weight254.041545417
IUPAC Name1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide
Traditional Name1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide
CAS Registry NumberNot Available
SMILES
FC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C1
InChI Identifier
InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H
InChI KeyBMZRVOVNUMQTIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Phenylhydrazine
  • Trihalomethane
  • Hydrazone
  • Carbonitrile
  • Nitrile
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Halomethane
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Biological role
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
logP4.23ALOGPS
logP4.02ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.2ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.55 m³·mol⁻¹ChemAxon
Polarizability20.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.07730932474
DeepCCS[M-H]-151.71930932474
DeepCCS[M-2H]-184.73230932474
DeepCCS[M+Na]+160.1730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbonyl cyanide p-trifluoromethoxyphenylhydrazoneFC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C12258.7Standard polar33892256
Carbonyl cyanide p-trifluoromethoxyphenylhydrazoneFC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C11779.4Standard non polar33892256
Carbonyl cyanide p-trifluoromethoxyphenylhydrazoneFC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C11804.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone,1TMS,isomer #1C[Si](C)(C)N(N=C(C#N)C#N)C1=CC=C(OC(F)(F)F)C=C11795.2Semi standard non polar33892256
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone,1TMS,isomer #1C[Si](C)(C)N(N=C(C#N)C#N)C1=CC=C(OC(F)(F)F)C=C11672.9Standard non polar33892256
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone,1TMS,isomer #1C[Si](C)(C)N(N=C(C#N)C#N)C1=CC=C(OC(F)(F)F)C=C13323.0Standard polar33892256
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=C(C#N)C#N)C1=CC=C(OC(F)(F)F)C=C11982.0Semi standard non polar33892256
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=C(C#N)C#N)C1=CC=C(OC(F)(F)F)C=C11908.4Standard non polar33892256
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=C(C#N)C#N)C1=CC=C(OC(F)(F)F)C=C13367.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2920000000-cfb16fdfcc44d7812a2a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 10V, Positive-QTOFsplash10-0a4i-0190000000-77a333a583432590c9d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 20V, Positive-QTOFsplash10-0a4i-0190000000-89aa39a0bba6618e950f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 40V, Positive-QTOFsplash10-002r-5900000000-1679ff5b81d2b8d12c872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 10V, Negative-QTOFsplash10-0udi-0090000000-22240f4c6e8a7634382f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 20V, Negative-QTOFsplash10-0udi-0190000000-0812fbc453d99d7a0ca72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 40V, Negative-QTOFsplash10-001i-1900000000-01b372bb866969c75d302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 10V, Positive-QTOFsplash10-0a4i-0090000000-1cf59e0d8451bd5948fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 20V, Positive-QTOFsplash10-0a4i-0190000000-9351ca87a2ea0477633a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 40V, Positive-QTOFsplash10-004i-7910000000-ee04bcbade3c4265a6382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 10V, Negative-QTOFsplash10-0udi-0090000000-d16410e4d37928d9fd342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 20V, Negative-QTOFsplash10-0udi-1390000000-e122b3230b37f579ffe42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl cyanide p-trifluoromethoxyphenylhydrazone 40V, Negative-QTOFsplash10-00ou-3900000000-e6ce98afba10965120792021-10-12Wishart 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 ID3213
KEGG Compound IDNot Available
BioCyc IDCPD-10715
BiGG IDNot Available
Wikipedia LinkCarbonyl_cyanide-p-trifluoromethoxyphenylhydrazone
METLIN IDNot Available
PubChem Compound3330
PDB IDNot Available
ChEBI ID75458
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 ]