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Showing metabocard for Pentafluorophenylhydrazine (HMDB0256267)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:36:56 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256267
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluorophenylhydrazine
Description(2,3,4,5,6-pentafluorophenyl)hydrazine 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 very few articles have been published on (2,3,4,5,6-pentafluorophenyl)hydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluorophenylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluorophenylhydrazine 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 HMDB0256267 (Pentafluorophenylhydrazine)


  Mrv1652309112118372D          

 13 13  0  0  0  0            999 V2000
    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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   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
  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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0256267 (Pentafluorophenylhydrazine)

HMDB0256267
     RDKit          3D
Pentafluorophenylhydrazine
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8087    0.3484   -0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    0.0234    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.0475    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    1.1224    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    2.3237    0.6342 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.1396    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    2.2931    0.1508 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.0783   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -0.0810   -0.4433 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.2357   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -2.4259   -0.5418 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -1.2459    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.4163   -0.0541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.5340   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    0.9936   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -0.1797    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
M  END
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3D SDF for HMDB0256267 (Pentafluorophenylhydrazine)


  Mrv1652309112118372D          

 13 13  0  0  0  0            999 V2000
    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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   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
  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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256267

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC1=C(F)C(F)=C(F)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C6H3F5N2/c7-1-2(8)4(10)6(13-12)5(11)3(1)9/h13H,12H2

> <INCHI_KEY>
BYCUWCJUPSUFBX-UHFFFAOYSA-N

> <FORMULA>
C6H3F5N2

> <MOLECULAR_WEIGHT>
198.096

> <EXACT_MASS>
198.02163892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.267639854825221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3,4,5,6-pentafluorophenyl)hydrazine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.0783981073333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.822388060997188

> <JCHEM_PKA_STRONGEST_BASIC>
3.9962901582797468

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
36.846700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,4,5,6-pentafluorophenyl)hydrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256267 (Pentafluorophenylhydrazine)

HMDB0256267
     RDKit          3D
Pentafluorophenylhydrazine
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8087    0.3484   -0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    0.0234    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.0475    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    1.1224    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    2.3237    0.6342 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.1396    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    2.2931    0.1508 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.0783   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -0.0810   -0.4433 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.2357   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -2.4259   -0.5418 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -1.2459    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.4163   -0.0541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.5340   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    0.9936   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -0.1797    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
M  END
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PDB for HMDB0256267 (Pentafluorophenylhydrazine)

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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   12  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0256267 (Pentafluorophenylhydrazine)

COMPND    HMDB0256267
HETATM    1  N1  UNL     1      -2.809   0.348  -0.375  1.00  0.00           N  
HETATM    2  N2  UNL     1      -1.852   0.023   0.580  1.00  0.00           N  
HETATM    3  C1  UNL     1      -0.464  -0.048   0.301  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.285   1.122   0.347  1.00  0.00           C  
HETATM    5  F1  UNL     1      -0.293   2.324   0.634  1.00  0.00           F  
HETATM    6  C3  UNL     1       1.638   1.140   0.104  1.00  0.00           C  
HETATM    7  F2  UNL     1       2.363   2.293   0.151  1.00  0.00           F  
HETATM    8  C4  UNL     1       2.246  -0.078  -0.197  1.00  0.00           C  
HETATM    9  F3  UNL     1       3.591  -0.081  -0.443  1.00  0.00           F  
HETATM   10  C5  UNL     1       1.511  -1.236  -0.244  1.00  0.00           C  
HETATM   11  F4  UNL     1       2.125  -2.426  -0.542  1.00  0.00           F  
HETATM   12  C6  UNL     1       0.145  -1.246   0.002  1.00  0.00           C  
HETATM   13  F5  UNL     1      -0.564  -2.416  -0.054  1.00  0.00           F  
HETATM   14  H1  UNL     1      -3.232  -0.534  -0.718  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.473   0.994  -1.099  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.218  -0.180   1.553  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16
CONECT    3    4    4   12
CONECT    4    5    6
CONECT    6    7    8    8
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13
END
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SMILES for HMDB0256267 (Pentafluorophenylhydrazine)

NNC1=C(F)C(F)=C(F)C(F)=C1F
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INCHI for HMDB0256267 (Pentafluorophenylhydrazine)

InChI=1S/C6H3F5N2/c7-1-2(8)4(10)6(13-12)5(11)3(1)9/h13H,12H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Pentafluorophenyl)hydrazineMeSH
Chemical FormulaC6H3F5N2
Average Molecular Weight198.096
Monoisotopic Molecular Weight198.02163892
IUPAC Name(2,3,4,5,6-pentafluorophenyl)hydrazine
Traditional Name(2,3,4,5,6-pentafluorophenyl)hydrazine
CAS Registry NumberNot Available
SMILES
NNC1=C(F)C(F)=C(F)C(F)=C1F
InChI Identifier
InChI=1S/C6H3F5N2/c7-1-2(8)4(10)6(13-12)5(11)3(1)9/h13H,12H2
InChI KeyBYCUWCJUPSUFBX-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
  • Phenylhydrazine
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrazine derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP2.4ALOGPS
logP2.08ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.82ChemAxon
pKa (Strongest Basic)4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.85 m³·mol⁻¹ChemAxon
Polarizability12.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.68230932474
DeepCCS[M-H]-137.31730932474
DeepCCS[M-2H]-172.55430932474
DeepCCS[M+Na]+148.09230932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+143.732859911
AllCCS[M+Na]+144.932859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-128.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentafluorophenylhydrazineNNC1=C(F)C(F)=C(F)C(F)=C1F1518.1Standard polar33892256
PentafluorophenylhydrazineNNC1=C(F)C(F)=C(F)C(F)=C1F1325.9Standard non polar33892256
PentafluorophenylhydrazineNNC1=C(F)C(F)=C(F)C(F)=C1F1173.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pentafluorophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=C(F)C(F)=C(F)C(F)=C1F1260.7Semi standard non polar33892256
Pentafluorophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=C(F)C(F)=C(F)C(F)=C1F1197.5Standard non polar33892256
Pentafluorophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=C(F)C(F)=C(F)C(F)=C1F1452.3Standard polar33892256
Pentafluorophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=C(F)C(F)=C(F)C(F)=C1F1171.6Semi standard non polar33892256
Pentafluorophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=C(F)C(F)=C(F)C(F)=C1F1174.2Standard non polar33892256
Pentafluorophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=C(F)C(F)=C(F)C(F)=C1F1747.8Standard polar33892256
Pentafluorophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C1415.8Semi standard non polar33892256
Pentafluorophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C1381.4Standard non polar33892256
Pentafluorophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C1501.3Standard polar33892256
Pentafluorophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C1347.7Semi standard non polar33892256
Pentafluorophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C1296.9Standard non polar33892256
Pentafluorophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C1376.8Standard polar33892256
Pentafluorophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(F)=C(F)C(F)=C1F)N([Si](C)(C)C)[Si](C)(C)C1432.0Semi standard non polar33892256
Pentafluorophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(F)=C(F)C(F)=C1F)N([Si](C)(C)C)[Si](C)(C)C1472.8Standard non polar33892256
Pentafluorophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(F)=C(F)C(F)=C1F)N([Si](C)(C)C)[Si](C)(C)C1440.6Standard polar33892256
Pentafluorophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=C(F)C(F)=C(F)C(F)=C1F1530.5Semi standard non polar33892256
Pentafluorophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=C(F)C(F)=C(F)C(F)=C1F1389.1Standard non polar33892256
Pentafluorophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=C(F)C(F)=C(F)C(F)=C1F1598.8Standard polar33892256
Pentafluorophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=C(F)C(F)=C(F)C(F)=C1F1412.3Semi standard non polar33892256
Pentafluorophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=C(F)C(F)=C(F)C(F)=C1F1367.4Standard non polar33892256
Pentafluorophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=C(F)C(F)=C(F)C(F)=C1F1839.0Standard polar33892256
Pentafluorophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C(C)(C)C1792.1Semi standard non polar33892256
Pentafluorophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C(C)(C)C1756.9Standard non polar33892256
Pentafluorophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C(C)(C)C1740.7Standard polar33892256
Pentafluorophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C(C)(C)C1782.5Semi standard non polar33892256
Pentafluorophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C(C)(C)C1689.6Standard non polar33892256
Pentafluorophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=C(F)C(F)=C(F)C(F)=C1F)[Si](C)(C)C(C)(C)C1675.0Standard polar33892256
Pentafluorophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(F)=C(F)C(F)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2019.9Semi standard non polar33892256
Pentafluorophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(F)=C(F)C(F)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2043.0Standard non polar33892256
Pentafluorophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(F)=C(F)C(F)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1801.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorophenylhydrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-1900000000-4710c88019fd0f394e632021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorophenylhydrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID12681
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]