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Showing metabocard for Thiobenzamide S-oxide (HMDB0259003)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:53:59 UTC
Update Date2021-09-26 23:16:16 UTC
HMDB IDHMDB0259003
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiobenzamide S-oxide
Descriptionphenyl(sulfinylidene)methanamine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. phenyl(sulfinylidene)methanamine exists in all living organisms, ranging from bacteria to humans. phenyl(sulfinylidene)methanamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on phenyl(sulfinylidene)methanamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiobenzamide s-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiobenzamide S-oxide 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 HMDB0259003 (Thiobenzamide S-oxide)

 
  Mrv1533007211515422D          
 
 10 10  0  0  0  0            999 V2000
   16.7908  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908  -13.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -13.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3470  -13.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3470  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -11.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908  -11.0557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3883  -11.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5145  -11.4658    0.0000 O   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for HMDB0259003 (Thiobenzamide S-oxide)

HMDB0259003
     RDKit          3D
Thiobenzamide S-oxide
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.4383   -0.3582    1.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -0.2042    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.1331   -1.3489 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8684    1.3723   -1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -0.0721   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -1.2217   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -1.1178   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0879   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.2110   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.1530   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    0.4122    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -1.3421    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.1892    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -2.0044   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.1588   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    2.1931   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.0544   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0259003 (Thiobenzamide S-oxide)

 
  Mrv1533007211515422D          
 
 10 10  0  0  0  0            999 V2000
   16.7908  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908  -13.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -13.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3470  -13.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3470  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896  -11.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908  -11.0557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3883  -11.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5145  -11.4658    0.0000 O   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259003

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=S=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2

> <INCHI_KEY>
GZEKDPVRFJUKQC-UHFFFAOYSA-N

> <FORMULA>
C7H7NOS

> <MOLECULAR_WEIGHT>
153.2

> <EXACT_MASS>
153.024835023

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.16573191594836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenyl(sulfinylidene)methanamine

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.3122000000000003

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.112190770824894

> <JCHEM_PKA_STRONGEST_BASIC>
-1.95567753922505

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
40.8922

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiobenzamide S-oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259003 (Thiobenzamide S-oxide)

HMDB0259003
     RDKit          3D
Thiobenzamide S-oxide
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.4383   -0.3582    1.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -0.2042    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.1331   -1.3489 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8684    1.3723   -1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -0.0721   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -1.2217   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -1.1178   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0879   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.2110   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.1530   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    0.4122    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -1.3421    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.1892    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -2.0044   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.1588   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    2.1931   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.0544   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0259003 (Thiobenzamide S-oxide)

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      31.343 -23.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.343 -25.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.034 -26.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.648 -25.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.648 -23.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.034 -22.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.034 -21.407   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      31.343 -20.637   0.000  0.00  0.00           S+0
HETATM    9  N   UNK     0      28.725 -20.637   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      32.694 -21.403   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0259003 (Thiobenzamide S-oxide)

COMPND    HMDB0259003
HETATM    1  N1  UNL     1      -2.438  -0.358   1.223  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.680  -0.204   0.072  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.512  -0.133  -1.349  1.00  0.00           S  
HETATM    4  O1  UNL     1      -2.868   1.372  -1.644  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.262  -0.072  -0.034  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.527  -1.222  -0.010  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.888  -1.118  -0.110  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.544   0.088  -0.237  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.743   1.211  -0.259  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.381   1.153  -0.162  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.840   0.412   1.802  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.644  -1.342   1.567  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.049  -2.189   0.089  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.530  -2.004  -0.094  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.616   0.159  -0.316  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.202   2.193  -0.358  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.234   2.054  -0.181  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3    5
CONECT    3    4    4
CONECT    5    6    6   10
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   17
END
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SMILES for HMDB0259003 (Thiobenzamide S-oxide)

NC(=S=O)C1=CC=CC=C1
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INCHI for HMDB0259003 (Thiobenzamide S-oxide)

InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phenyl(sulphinylidene)methanamineGenerator
Thiobenzamide-S-oxideMeSH
Chemical FormulaC7H7NOS
Average Molecular Weight153.2
Monoisotopic Molecular Weight153.024835023
IUPAC Namephenyl(sulfinylidene)methanamine
Traditional Namethiobenzamide S-oxide
CAS Registry NumberNot Available
SMILES
NC(=S=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2
InChI KeyGZEKDPVRFJUKQC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Sulfinyl compound
  • Sulfine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP0.16ALOGPS
logP1.31ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.89 m³·mol⁻¹ChemAxon
Polarizability15.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.73430932474
DeepCCS[M-H]-123.34830932474
DeepCCS[M-2H]-160.42730932474
DeepCCS[M+Na]+135.7730932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-132.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thiobenzamide S-oxideNC(=S=O)C1=CC=CC=C12555.2Standard polar33892256
Thiobenzamide S-oxideNC(=S=O)C1=CC=CC=C11371.9Standard non polar33892256
Thiobenzamide S-oxideNC(=S=O)C1=CC=CC=C11614.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiobenzamide S-oxide,1TMS,isomer #1C[Si](C)(C)NC(=S=O)C1=CC=CC=C11706.3Semi standard non polar33892256
Thiobenzamide S-oxide,1TMS,isomer #1C[Si](C)(C)NC(=S=O)C1=CC=CC=C11489.4Standard non polar33892256
Thiobenzamide S-oxide,1TMS,isomer #1C[Si](C)(C)NC(=S=O)C1=CC=CC=C12183.9Standard polar33892256
Thiobenzamide S-oxide,2TMS,isomer #1C[Si](C)(C)N(C(=S=O)C1=CC=CC=C1)[Si](C)(C)C1812.5Semi standard non polar33892256
Thiobenzamide S-oxide,2TMS,isomer #1C[Si](C)(C)N(C(=S=O)C1=CC=CC=C1)[Si](C)(C)C1672.9Standard non polar33892256
Thiobenzamide S-oxide,2TMS,isomer #1C[Si](C)(C)N(C(=S=O)C1=CC=CC=C1)[Si](C)(C)C1961.2Standard polar33892256
Thiobenzamide S-oxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S=O)C1=CC=CC=C11937.0Semi standard non polar33892256
Thiobenzamide S-oxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S=O)C1=CC=CC=C11692.9Standard non polar33892256
Thiobenzamide S-oxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=S=O)C1=CC=CC=C12310.1Standard polar33892256
Thiobenzamide S-oxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=S=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2289.8Semi standard non polar33892256
Thiobenzamide S-oxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=S=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2077.8Standard non polar33892256
Thiobenzamide S-oxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=S=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2145.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiobenzamide S-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfr-4900000000-72b627b2f1317b2efcc52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiobenzamide S-oxide 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 - Thiobenzamide S-oxide 10V, Positive-QTOFsplash10-0udr-0900000000-60238164eeb20cfce8782019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiobenzamide S-oxide 20V, Positive-QTOFsplash10-0udr-0900000000-59626b55ab198e61a8c62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiobenzamide S-oxide 40V, Positive-QTOFsplash10-0f9i-6900000000-7cf7d45d8c3204c7f7f52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiobenzamide S-oxide 10V, Negative-QTOFsplash10-0udi-0900000000-be417bc5675a6e6263e02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiobenzamide S-oxide 20V, Negative-QTOFsplash10-0udi-2900000000-9008499d14a197296ff42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiobenzamide S-oxide 40V, Negative-QTOFsplash10-00fs-9100000000-2c538d85c1e6a5cfac662019-02-23Wishart 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 ID89888
KEGG Compound IDC16283
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 ]