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Showing metabocard for Pentafluorophenyl isothiocyanate (HMDB0256266)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:36:51 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256266
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluorophenyl isothiocyanate
Description1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Based on a literature review very few articles have been published on 1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluorophenyl isothiocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluorophenyl isothiocyanate 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 HMDB0256266 (Pentafluorophenyl isothiocyanate)


  Mrv1652309112118372D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145    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    2.8875    0.0000 S   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256266 (Pentafluorophenyl isothiocyanate)

HMDB0256266
     RDKit          3D
Pentafluorophenyl isothiocyanate
 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.2242    0.1974   -0.8294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.1264   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -1.1134   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -2.2303   -0.4679 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -1.2458    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.4590    0.4104 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.0997    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -0.2550    0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.0246    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.0061   -0.8145 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    1.1626    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    2.2397    0.5924 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    1.2450   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.4507   -0.2996 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  2  1  0
M  END
Download

3D SDF for HMDB0256266 (Pentafluorophenyl isothiocyanate)


  Mrv1652309112118372D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145    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    2.8875    0.0000 S   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256266

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(F)C(F)=C(N=C=S)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10

> <INCHI_KEY>
NGNKMRBGZPDABE-UHFFFAOYSA-N

> <FORMULA>
C7F5NS

> <MOLECULAR_WEIGHT>
225.14

> <EXACT_MASS>
224.967160993

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
14.51994021451079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.7085807246666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2116078369906043

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
44.2029

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256266 (Pentafluorophenyl isothiocyanate)

HMDB0256266
     RDKit          3D
Pentafluorophenyl isothiocyanate
 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.2242    0.1974   -0.8294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.1264   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -1.1134   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -2.2303   -0.4679 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -1.2458    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.4590    0.4104 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.0997    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -0.2550    0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.0246    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.0061   -0.8145 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    1.1626    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    2.2397    0.5924 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    1.2450   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.4507   -0.2996 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  2  1  0
M  END
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PDB for HMDB0256266 (Pentafluorophenyl isothiocyanate)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+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  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   14  S   UNK     0      -1.334   5.390   0.000  0.00  0.00           S+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    6                                                            
CONECT   12    5                                                            
CONECT   13    4                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0256266 (Pentafluorophenyl isothiocyanate)

COMPND    HMDB0256266
HETATM    1  F1  UNL     1      -3.224   0.197  -0.829  1.00  0.00           F  
HETATM    2  C1  UNL     1      -1.937   0.126  -0.393  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.347  -1.113  -0.212  1.00  0.00           C  
HETATM    4  F2  UNL     1      -2.045  -2.230  -0.468  1.00  0.00           F  
HETATM    5  C3  UNL     1      -0.034  -1.246   0.231  1.00  0.00           C  
HETATM    6  F3  UNL     1       0.550  -2.459   0.410  1.00  0.00           F  
HETATM    7  C4  UNL     1       0.686  -0.100   0.495  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.029  -0.255   0.949  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.992  -0.025   0.137  1.00  0.00           C  
HETATM   10  S1  UNL     1       4.313   0.006  -0.814  1.00  0.00           S  
HETATM   11  C6  UNL     1       0.112   1.163   0.320  1.00  0.00           C  
HETATM   12  F4  UNL     1       0.862   2.240   0.592  1.00  0.00           F  
HETATM   13  C7  UNL     1      -1.183   1.245  -0.119  1.00  0.00           C  
HETATM   14  F5  UNL     1      -1.773   2.451  -0.300  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    3   13
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8   11
CONECT    8    9    9
CONECT    9   10   10
CONECT   11   12   13   13
CONECT   13   14
END
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SMILES for HMDB0256266 (Pentafluorophenyl isothiocyanate)

FC1=C(F)C(F)=C(N=C=S)C(F)=C1F
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INCHI for HMDB0256266 (Pentafluorophenyl isothiocyanate)

InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentafluorophenyl isothiocyanic acidGenerator
Chemical FormulaC7F5NS
Average Molecular Weight225.14
Monoisotopic Molecular Weight224.967160993
IUPAC Name1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
Traditional Name1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
CAS Registry NumberNot Available
SMILES
FC1=C(F)C(F)=C(N=C=S)C(F)=C1F
InChI Identifier
InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
InChI KeyNGNKMRBGZPDABE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentFluorobenzenes
Alternative Parents
Substituents
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • 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
logP3.67ALOGPS
logP3.71ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.2 m³·mol⁻¹ChemAxon
Polarizability14.52 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]+145.00830932474
DeepCCS[M-H]-142.6530932474
DeepCCS[M-2H]-176.88130932474
DeepCCS[M+Na]+151.7630932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+144.932859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-129.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentafluorophenyl isothiocyanateFC1=C(F)C(F)=C(N=C=S)C(F)=C1F1486.8Standard polar33892256
Pentafluorophenyl isothiocyanateFC1=C(F)C(F)=C(N=C=S)C(F)=C1F1239.2Standard non polar33892256
Pentafluorophenyl isothiocyanateFC1=C(F)C(F)=C(N=C=S)C(F)=C1F1085.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorophenyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0090000000-ee8632d292bfb99469292021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorophenyl isothiocyanate 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 ID110048
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 ]