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Showing metabocard for 1,2,4-Trimethylcyclohexane (HMDB0244143)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:19:43 UTC
Update Date2021-09-26 22:51:41 UTC
HMDB IDHMDB0244143
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,4-Trimethylcyclohexane
Description1,2,4-trimethylcyclohexane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Thus, 1,2,4-trimethylcyclohexane is considered to be a hydrocarbon. Based on a literature review a small amount of articles have been published on 1,2,4-trimethylcyclohexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,4-trimethylcyclohexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,4-Trimethylcyclohexane 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 HMDB0244143 (1,2,4-Trimethylcyclohexane)


  Mrv1533004241508162D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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
    0.7145   -1.2375    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
   -0.7145   -0.4125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244143 (1,2,4-Trimethylcyclohexane)

HMDB0244143
     RDKit          3D
1,2,4-Trimethylcyclohexane
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.6399    0.0930   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.3948    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.6381   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.5033   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.2892   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.4883    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.9753   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    2.0836    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    0.7497    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -0.3713   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.2762   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.2113   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -0.6215    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -2.1511   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -2.3657    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -1.6068   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -2.3954   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.1316   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -1.3699    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.3566    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -0.6582    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.2319   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    2.1764    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    3.0344   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    1.9958   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.6764    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.6769    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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3D SDF for HMDB0244143 (1,2,4-Trimethylcyclohexane)


  Mrv1533004241508162D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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
    0.7145   -1.2375    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
   -0.7145   -0.4125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244143

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(C)C(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
VCJPCEVERINRSG-UHFFFAOYSA-N

> <FORMULA>
C9H18

> <MOLECULAR_WEIGHT>
126.243

> <EXACT_MASS>
126.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.936284710347323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trimethylcyclohexane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.5284692790000003

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.251799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trimethylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244143 (1,2,4-Trimethylcyclohexane)

HMDB0244143
     RDKit          3D
1,2,4-Trimethylcyclohexane
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.6399    0.0930   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.3948    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.6381   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.5033   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.2892   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.4883    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.9753   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    2.0836    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    0.7497    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -0.3713   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.2762   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.2113   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -0.6215    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -2.1511   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -2.3657    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -1.6068   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -2.3954   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.1316   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -1.3699    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.3566    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -0.6582    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.2319   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    2.1764    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    3.0344   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    1.9958   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.6764    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.6769    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0244143 (1,2,4-Trimethylcyclohexane)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0244143 (1,2,4-Trimethylcyclohexane)

COMPND    HMDB0244143
HETATM    1  C1  UNL     1       2.640   0.093  -0.436  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.513  -0.395   0.484  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.885  -1.638  -0.014  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.354  -1.503  -0.800  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.167  -0.289  -0.577  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.163  -0.488   0.568  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.375   0.975  -0.403  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.316   2.084   0.007  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.604   0.750   0.722  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.611  -0.371  -0.138  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.387  -0.276  -1.443  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.714   1.211  -0.400  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.035  -0.622   1.460  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.654  -2.151  -0.667  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.748  -2.366   0.840  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.157  -1.607  -1.909  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.010  -2.395  -0.571  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.813  -0.132  -1.489  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.796  -1.370   0.263  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.852   0.357   0.658  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.667  -0.658   1.524  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.094   1.232  -1.358  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.314   2.176   1.109  1.00  0.00           H  
HETATM   24  H15 UNL     1      -0.880   3.034  -0.387  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.316   1.996  -0.436  1.00  0.00           H  
HETATM   26  H17 UNL     1       0.054   0.676   1.659  1.00  0.00           H  
HETATM   27  H18 UNL     1       1.245   1.677   0.799  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    7   18
CONECT    6   19   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   26   27
END
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SMILES for HMDB0244143 (1,2,4-Trimethylcyclohexane)

CC1CCC(C)C(C)C1
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INCHI for HMDB0244143 (1,2,4-Trimethylcyclohexane)

InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H18
Average Molecular Weight126.243
Monoisotopic Molecular Weight126.14085058
IUPAC Name1,2,4-trimethylcyclohexane
Traditional Name1,2,4-trimethylcyclohexane
CAS Registry NumberNot Available
SMILES
CC1CCC(C)C(C)C1
InChI Identifier
InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3
InChI KeyVCJPCEVERINRSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP4.82ALOGPS
logP3.53ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.25 m³·mol⁻¹ChemAxon
Polarizability16.94 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]+137.38430932474
DeepCCS[M-H]-135.17230932474
DeepCCS[M-2H]-171.44630932474
DeepCCS[M+Na]+146.39430932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,4-TrimethylcyclohexaneCC1CCC(C)C(C)C1997.4Standard polar33892256
1,2,4-TrimethylcyclohexaneCC1CCC(C)C(C)C1898.3Standard non polar33892256
1,2,4-TrimethylcyclohexaneCC1CCC(C)C(C)C1870.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4-Trimethylcyclohexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9400000000-07d5f343a54a30712a142021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4-Trimethylcyclohexane 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 - 1,2,4-Trimethylcyclohexane 10V, Positive-QTOFsplash10-0bt9-9200000000-5aef457fe091cf55e3672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4-Trimethylcyclohexane 20V, Positive-QTOFsplash10-0a4i-9000000000-2925823d2f6666091dc72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4-Trimethylcyclohexane 40V, Positive-QTOFsplash10-052f-9000000000-0e7e5ddb16ee42623d752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4-Trimethylcyclohexane 10V, Negative-QTOFsplash10-004i-0900000000-65aa662f717a13bffce52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4-Trimethylcyclohexane 20V, Negative-QTOFsplash10-004i-0900000000-4feefbd552661991b9772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4-Trimethylcyclohexane 40V, Negative-QTOFsplash10-05i0-3900000000-51346d2a93706bb54b6a2021-10-12Wishart 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 ID82638
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 ]