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Showing metabocard for Bis(trifluoroethyl)carbamodithioic acid (HMDB0249260)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:45:54 UTC
Update Date2021-09-26 23:00:00 UTC
HMDB IDHMDB0249260
Secondary Accession NumbersNone
Metabolite Identification
Common NameBis(trifluoroethyl)carbamodithioic acid
Description[sulfanyl(carbonothioyl)]bis(2,2,2-trifluoroethyl)amine belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. Based on a literature review very few articles have been published on [sulfanyl(carbonothioyl)]bis(2,2,2-trifluoroethyl)amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(trifluoroethyl)carbamodithioic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(trifluoroethyl)carbamodithioic acid 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 HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)


  Mrv1652309112105462D          

 14 13  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)

HMDB0249260
     RDKit          3D
Bis(trifluoroethyl)carbamodithioic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4264    0.0287    0.8329 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.0586   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.3179   -0.5854 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.8588   -1.0673 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -0.3788    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.3997   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    0.7844   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.6601    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    0.9751    1.2039 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.2637    1.2970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    2.6922   -0.1961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -1.6707   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -3.0715    0.1712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -1.7386   -1.3370 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.2932    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.3669    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.4379   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    0.5298   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -2.5566   -0.6930 H   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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
 14 19  1  0
M  END
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3D SDF for HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)


  Mrv1652309112105462D          

 14 13  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249260

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)CN(CC(F)(F)F)C(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H5F6NS2/c6-4(7,8)1-12(3(13)14)2-5(9,10)11/h1-2H2,(H,13,14)

> <INCHI_KEY>
WPMVTNXZTFLSJU-UHFFFAOYSA-N

> <FORMULA>
C5H5F6NS2

> <MOLECULAR_WEIGHT>
257.21

> <EXACT_MASS>
256.976760491

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.734856041731057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[sulfanyl(carbonothioyl)]bis(2,2,2-trifluoroethyl)amine

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.2040372946666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9616534484941992

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
46.4187

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[sulfanyl(carbonothioyl)]bis(2,2,2-trifluoroethyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)

HMDB0249260
     RDKit          3D
Bis(trifluoroethyl)carbamodithioic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4264    0.0287    0.8329 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.0586   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.3179   -0.5854 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.8588   -1.0673 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -0.3788    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.3997   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    0.7844   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.6601    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    0.9751    1.2039 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.2637    1.2970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    2.6922   -0.1961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -1.6707   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -3.0715    0.1712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -1.7386   -1.3370 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.2932    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.3669    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.4379   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    0.5298   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -2.5566   -0.6930 H   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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
 14 19  1  0
M  END
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PDB for HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)

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  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0      -1.540  -2.667   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       0.000  -4.207   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       0.000  -1.127   0.000  0.00  0.00           F+0
HETATM    6  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       5.390   1.334   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       5.954  -0.770   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       3.286   0.770   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)

COMPND    HMDB0249260
HETATM    1  F1  UNL     1       3.426   0.029   0.833  1.00  0.00           F  
HETATM    2  C1  UNL     1       2.349   0.059  -0.060  1.00  0.00           C  
HETATM    3  F2  UNL     1       2.248   1.318  -0.585  1.00  0.00           F  
HETATM    4  F3  UNL     1       2.647  -0.859  -1.067  1.00  0.00           F  
HETATM    5  C2  UNL     1       1.128  -0.379   0.700  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.079  -0.400  -0.087  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.700   0.784  -0.579  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.303   1.660   0.495  1.00  0.00           C  
HETATM    9  F4  UNL     1      -2.282   0.975   1.204  1.00  0.00           F  
HETATM   10  F5  UNL     1      -0.382   2.264   1.297  1.00  0.00           F  
HETATM   11  F6  UNL     1      -1.956   2.692  -0.196  1.00  0.00           F  
HETATM   12  C5  UNL     1      -0.645  -1.671  -0.366  1.00  0.00           C  
HETATM   13  S1  UNL     1       0.016  -3.072   0.171  1.00  0.00           S  
HETATM   14  S2  UNL     1      -2.136  -1.739  -1.337  1.00  0.00           S  
HETATM   15  H1  UNL     1       0.941   0.293   1.572  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.361  -1.367   1.142  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.001   1.438  -1.164  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.544   0.530  -1.278  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.088  -2.557  -0.693  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6   15   16
CONECT    6    7   12
CONECT    7    8   17   18
CONECT    8    9   10   11
CONECT   12   13   13   14
CONECT   14   19
END
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SMILES for HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)

FC(F)(F)CN(CC(F)(F)F)C(S)=S
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INCHI for HMDB0249260 (Bis(trifluoroethyl)carbamodithioic acid)

InChI=1S/C5H5F6NS2/c6-4(7,8)1-12(3(13)14)2-5(9,10)11/h1-2H2,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[Sulphanyl(carbonothioyl)]bis(2,2,2-trifluoroethyl)amineGenerator
Bis(trifluoroethyl)carbamodithioateGenerator
Bis(trifluoroethyl) dithiocarbamateMeSH
Lithium bis(trifluoroethyl)dithiocarbamateMeSH
Chemical FormulaC5H5F6NS2
Average Molecular Weight257.21
Monoisotopic Molecular Weight256.976760491
IUPAC Name[sulfanyl(carbonothioyl)]bis(2,2,2-trifluoroethyl)amine
Traditional Name[sulfanyl(carbonothioyl)]bis(2,2,2-trifluoroethyl)amine
CAS Registry NumberNot Available
SMILES
FC(F)(F)CN(CC(F)(F)F)C(S)=S
InChI Identifier
InChI=1S/C5H5F6NS2/c6-4(7,8)1-12(3(13)14)2-5(9,10)11/h1-2H2,(H,13,14)
InChI KeyWPMVTNXZTFLSJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassNitrogen mustard compounds
Direct ParentNitrogen mustard compounds
Alternative Parents
Substituents
  • Nitrogen mustard
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • 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
logP3.95ALOGPS
logP3.2ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.42 m³·mol⁻¹ChemAxon
Polarizability16.73 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]+147.29930932474
DeepCCS[M-H]-144.94130932474
DeepCCS[M-2H]-179.65830932474
DeepCCS[M+Na]+154.29730932474
AllCCS[M+H]+145.332859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+148.432859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bis(trifluoroethyl)carbamodithioic acidFC(F)(F)CN(CC(F)(F)F)C(S)=S1530.5Standard polar33892256
Bis(trifluoroethyl)carbamodithioic acidFC(F)(F)CN(CC(F)(F)F)C(S)=S1227.9Standard non polar33892256
Bis(trifluoroethyl)carbamodithioic acidFC(F)(F)CN(CC(F)(F)F)C(S)=S1216.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bis(trifluoroethyl)carbamodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(=S)N(CC(F)(F)F)CC(F)(F)F1131.8Semi standard non polar33892256
Bis(trifluoroethyl)carbamodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(=S)N(CC(F)(F)F)CC(F)(F)F1175.9Standard non polar33892256
Bis(trifluoroethyl)carbamodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(=S)N(CC(F)(F)F)CC(F)(F)F1134.2Standard polar33892256
Bis(trifluoroethyl)carbamodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=S)N(CC(F)(F)F)CC(F)(F)F1350.7Semi standard non polar33892256
Bis(trifluoroethyl)carbamodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=S)N(CC(F)(F)F)CC(F)(F)F1382.2Standard non polar33892256
Bis(trifluoroethyl)carbamodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=S)N(CC(F)(F)F)CC(F)(F)F1278.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bis(trifluoroethyl)carbamodithioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00yr-9860000000-05e1b428dbe2e349ff502021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(trifluoroethyl)carbamodithioic acid 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 - Bis(trifluoroethyl)carbamodithioic acid 10V, Positive-QTOFsplash10-0a4i-0090000000-cfcc40b2b8dbf80f551e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(trifluoroethyl)carbamodithioic acid 20V, Positive-QTOFsplash10-0a4i-0090000000-879ac1feb2c46964b28f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(trifluoroethyl)carbamodithioic acid 40V, Positive-QTOFsplash10-004r-9080000000-b1cff27d69bf7e29c18e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(trifluoroethyl)carbamodithioic acid 10V, Negative-QTOFsplash10-0a4i-0090000000-7b2fe66bd04e58bbab2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(trifluoroethyl)carbamodithioic acid 20V, Negative-QTOFsplash10-0a4i-0090000000-7b2fe66bd04e58bbab2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(trifluoroethyl)carbamodithioic acid 40V, Negative-QTOFsplash10-0a4i-0390000000-7ec0ad558292d4ed1bfb2021-10-12Wishart 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 ID129712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound147094
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 ]