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Showing metabocard for Thioxanthen-9-one (HMDB0259037)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:56:50 UTC
Update Date2021-09-26 23:16:19 UTC
HMDB IDHMDB0259037
Secondary Accession NumbersNone
Metabolite Identification
Common NameThioxanthen-9-one
Description9H-thioxanthen-9-one belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that are sulfur atom replaces the oxygen atom. Based on a literature review a significant number of articles have been published on 9H-thioxanthen-9-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thioxanthen-9-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thioxanthen-9-one 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 HMDB0259037 (Thioxanthen-9-one)


  Mrv1652309112122572D          

 15 17  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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 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
    2.1434    1.2375    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259037 (Thioxanthen-9-one)

HMDB0259037
     RDKit          3D
Thioxanthen-9-one
 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0766   -2.2642    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.0191    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.4237   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -1.1977   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.6360   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.6915   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329    1.4654   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.9057   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.8169   -0.5094 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.8851   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    1.4102   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.6301    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.6963    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -1.2139    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.4354    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.2553    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -1.2280   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    1.1563   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278    2.5126   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.4635   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.0613    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -1.3560    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -2.2733    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0259037 (Thioxanthen-9-one)


  Mrv1652309112122572D          

 15 17  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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 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
    2.1434    1.2375    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259037

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

> <INCHI_KEY>
YRHRIQCWCFGUEQ-UHFFFAOYSA-N

> <FORMULA>
C13H8OS

> <MOLECULAR_WEIGHT>
212.27

> <EXACT_MASS>
212.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.30529528014084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-thioxanthen-9-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.648102501

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.612774959728688

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
63.25960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-thioxanthen-9-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259037 (Thioxanthen-9-one)

HMDB0259037
     RDKit          3D
Thioxanthen-9-one
 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0766   -2.2642    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.0191    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.4237   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -1.1977   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.6360   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.6915   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329    1.4654   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.9057   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.8169   -0.5094 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.8851   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    1.4102   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.6301    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.6963    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -1.2139    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.4354    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.2553    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -1.2280   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    1.1563   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278    2.5126   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.4635   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.0613    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -1.3560    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -2.2733    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0259037 (Thioxanthen-9-one)

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       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    4                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0259037 (Thioxanthen-9-one)

COMPND    HMDB0259037
HETATM    1  O1  UNL     1      -0.077  -2.264   0.470  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.040  -1.019   0.170  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.236  -0.424  -0.115  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.406  -1.198  -0.063  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.631  -0.636  -0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.773   0.692  -0.684  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.633   1.465  -0.739  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.381   0.906  -0.456  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.062   1.817  -0.509  1.00  0.00           S  
HETATM   10  C8  UNL     1       1.450   0.885  -0.119  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.735   1.410  -0.097  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.814   0.630   0.220  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.592  -0.696   0.517  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.318  -1.214   0.494  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.197  -0.435   0.173  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.365  -2.255   0.199  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.545  -1.228  -0.307  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.718   1.156  -0.909  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.628   2.513  -0.994  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.811   2.463  -0.345  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.808   1.061   0.231  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.429  -1.356   0.776  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.217  -2.273   0.741  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15   23
END
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SMILES for HMDB0259037 (Thioxanthen-9-one)

O=C1C2=CC=CC=C2SC2=CC=CC=C12
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INCHI for HMDB0259037 (Thioxanthen-9-one)

InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ThioxanthoneMeSH
Chemical FormulaC13H8OS
Average Molecular Weight212.27
Monoisotopic Molecular Weight212.029586052
IUPAC Name9H-thioxanthen-9-one
Traditional Name9H-thioxanthen-9-one
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC=C2SC2=CC=CC=C12
InChI Identifier
InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChI KeyYRHRIQCWCFGUEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that are sulfur atom replaces the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiochromenes
Sub ClassNot Available
Direct ParentThiochromenes
Alternative Parents
Substituents
  • Thiochromene
  • 1-benzothiopyran
  • Benzothiopyran
  • Benzenoid
  • Heteroaromatic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.88ALOGPS
logP3.65ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.26 m³·mol⁻¹ChemAxon
Polarizability22.31 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-172.06530932474
DeepCCS[M+Na]+146.93130932474
AllCCS[M+H]+142.932859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.132859911
AllCCS[M-H]-143.932859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thioxanthen-9-oneO=C1C2=CC=CC=C2SC2=CC=CC=C122841.0Standard polar33892256
Thioxanthen-9-oneO=C1C2=CC=CC=C2SC2=CC=CC=C121991.6Standard non polar33892256
Thioxanthen-9-oneO=C1C2=CC=CC=C2SC2=CC=CC=C122117.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thioxanthen-9-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0290000000-802033f57fad24c26df72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioxanthen-9-one 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 ID9873
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 ]