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Showing metabocard for Trifluoromethyl iodide (HMDB0259208)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:41:51 UTC
Update Date2021-09-26 23:16:37 UTC
HMDB IDHMDB0259208
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrifluoromethyl iodide
Descriptiontrifluoro(iodo)methane belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Based on a literature review very few articles have been published on trifluoro(iodo)methane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trifluoromethyl iodide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trifluoromethyl iodide 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 HMDB0259208 (Trifluoromethyl iodide)


  Mrv1652309112123422D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
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3D MOL for HMDB0259208 (Trifluoromethyl iodide)

HMDB0259208
     RDKit          3D
Trifluoromethyl iodide
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.6996   -0.7268   -1.0292 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.0155    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.5535    1.1781 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.3299   -0.1145 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.0652   -0.0401 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0259208 (Trifluoromethyl iodide)


  Mrv1652309112123422D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259208

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)I

> <INCHI_IDENTIFIER>
InChI=1S/CF3I/c2-1(3,4)5

> <INCHI_KEY>
VPAYJEUHKVESSD-UHFFFAOYSA-N

> <FORMULA>
CF3I

> <MOLECULAR_WEIGHT>
195.911

> <EXACT_MASS>
195.89968

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
7.663673094668802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoro(iodo)methane

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.1757999999999997

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
19.8487

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroiodomethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259208 (Trifluoromethyl iodide)

HMDB0259208
     RDKit          3D
Trifluoromethyl iodide
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.6996   -0.7268   -1.0292 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.0155    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.5535    1.1781 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.3299   -0.1145 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.0652   -0.0401 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0259208 (Trifluoromethyl iodide)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  F   UNK     0       1.540  -1.540   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM    5  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0259208 (Trifluoromethyl iodide)

COMPND    HMDB0259208
HETATM    1  F1  UNL     1      -0.700  -0.727  -1.029  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.149   0.016   0.006  1.00  0.00           C  
HETATM    3  F2  UNL     1      -0.593  -0.554   1.178  1.00  0.00           F  
HETATM    4  F3  UNL     1      -0.545   1.330  -0.115  1.00  0.00           F  
HETATM    5  I1  UNL     1       1.986  -0.065  -0.040  1.00  0.00           I  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0259208 (Trifluoromethyl iodide)

FC(F)(F)I
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INCHI for HMDB0259208 (Trifluoromethyl iodide)

InChI=1S/CF3I/c2-1(3,4)5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
C-F3-IMeSH
IodotrifluoromethaneMeSH
TrifluoroiodomethaneMeSH
Chemical FormulaCF3I
Average Molecular Weight195.911
Monoisotopic Molecular Weight195.89968
IUPAC Nametrifluoro(iodo)methane
Traditional Nametrifluoroiodomethane
CAS Registry NumberNot Available
SMILES
FC(F)(F)I
InChI Identifier
InChI=1S/CF3I/c2-1(3,4)5
InChI KeyVPAYJEUHKVESSD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Halomethane
  • Hydrocarbon derivative
  • Organoiodide
  • Organofluoride
  • Alkyl iodide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.37ALOGPS
logP2.18ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.85 m³·mol⁻¹ChemAxon
Polarizability7.66 ųChemAxon
Number of Rings0ChemAxon
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]+125.1830932474
DeepCCS[M-H]-123.14830932474
DeepCCS[M-2H]-158.61930932474
DeepCCS[M+Na]+133.29830932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.932859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-145.032859911
AllCCS[M+Na-2H]-150.632859911
AllCCS[M+HCOO]-156.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trifluoromethyl iodideFC(F)(F)I820.1Standard polar33892256
Trifluoromethyl iodideFC(F)(F)I371.0Standard non polar33892256
Trifluoromethyl iodideFC(F)(F)I425.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoromethyl iodide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-97ea62eed1b22b77310c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoromethyl iodide 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 ID15962
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 ]