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Showing metabocard for o-Ethyltoluene (HMDB0059819)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:31:13 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059819
Secondary Accession Numbers
  • HMDB59819
Metabolite Identification
Common Nameo-Ethyltoluene
Descriptiono-Ethyltoluene belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. o-Ethyltoluene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.
Structure
Data?1563865978
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059819 (o-Ethyltoluene)

 
  Mrv1652303202019002D          
 
  9  9  0  0  0  0            999 V2000
   11.8800  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0344  -10.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446  -11.3347    0.0000 C   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0059819 (o-Ethyltoluene)

HMDB0059819
     RDKit          3D
o-Ethyltoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6222   -0.6440   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.4007   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.1470   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -1.4945   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.9704   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.0414    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.3116    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.7421    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.2157    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.0042   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -0.1288    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.4682    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    1.0441    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.0550   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -2.1899   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -3.0314   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.4071    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.0248    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    2.4445    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    2.5490   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    2.7393    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0059819 (o-Ethyltoluene)

 
  Mrv1652303202019002D          
 
  9  9  0  0  0  0            999 V2000
   11.8800  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0344  -10.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446  -11.3347    0.0000 C   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059819

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

> <INCHI_KEY>
HYFLWBNQFMXCPA-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.856762894870116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-2-methylbenzene

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.4446572596666662

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.7414

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-ethyltoluene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059819 (o-Ethyltoluene)

HMDB0059819
     RDKit          3D
o-Ethyltoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6222   -0.6440   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.4007   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.1470   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -1.4945   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.9704   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.0414    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.3116    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.7421    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.2157    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.0042   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -0.1288    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.4682    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    1.0441    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.0550   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -2.1899   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -3.0314   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.4071    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.0248    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    2.4445    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    2.5490   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    2.7393    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0059819 (o-Ethyltoluene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      22.176 -21.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.176 -22.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.510 -23.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.843 -22.715   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.843 -21.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.510 -20.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.510 -18.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.198 -20.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.523 -21.158   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059819 (o-Ethyltoluene)

COMPND    HMDB0059819
HETATM    1  C1  UNL     1       2.622  -0.644  -0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.556   0.401  -0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.194  -0.147  -0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.104  -1.495  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.398  -1.970  -0.012  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.438  -1.041   0.023  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.172   0.312   0.046  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.861   0.742   0.034  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.649   2.216   0.060  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.760  -1.004  -1.106  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.597  -0.129   0.187  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.481  -1.468   0.665  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.760   1.044   0.888  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.695   1.055  -0.908  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.712  -2.190  -0.051  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.577  -3.031  -0.031  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.465  -1.407   0.032  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.005   1.025   0.074  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.314   2.444   0.554  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.584   2.549  -0.999  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.437   2.739   0.632  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   19   20   21
END
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SMILES for HMDB0059819 (o-Ethyltoluene)

CCC1=C(C)C=CC=C1
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INCHI for HMDB0059819 (o-Ethyltoluene)

InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-MethylethylbenzeneChEBI
1-Methyl-2-ethylbenzeneChEBI
2-EthyltolueneChEBI
O-MethylethylbenzeneChEBI
Ortho-ethyltolueneChEBI
1-Ethyl-2-methylbenzeneKegg
O-EthyltolueneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Name1-ethyl-2-methylbenzene
Traditional Nameo-ethyltoluene
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChI KeyHYFLWBNQFMXCPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
Water Solubility0.057 g/LALOGPS
logP3.87ALOGPS
logP3.44ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.74 m³·mol⁻¹ChemAxon
Polarizability14.86 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
DarkChem[M+H]+125.11331661259
DarkChem[M-H]-123.07231661259
DeepCCS[M+H]+129.30330932474
DeepCCS[M-H]-125.68130932474
DeepCCS[M-2H]-163.06830932474
DeepCCS[M+Na]+138.29530932474
AllCCS[M+H]+120.932859911
AllCCS[M+H-H2O]+116.032859911
AllCCS[M+NH4]+125.532859911
AllCCS[M+Na]+126.932859911
AllCCS[M-H]-124.132859911
AllCCS[M+Na-2H]-126.232859911
AllCCS[M+HCOO]-128.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
o-EthyltolueneCCC1=C(C)C=CC=C11257.7Standard polar33892256
o-EthyltolueneCCC1=C(C)C=CC=C1967.4Standard non polar33892256
o-EthyltolueneCCC1=C(C)C=CC=C1980.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - o-Ethyltoluene CI-B (Non-derivatized)splash10-00di-0900000000-bf9fb381656d57a46a342017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Ethyltoluene CI-B (Non-derivatized)splash10-00di-0900000000-bf9fb381656d57a46a342018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Ethyltoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abc-8900000000-6fc5e381a8efc902dd6a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Ethyltoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Ethyltoluene 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 - o-Ethyltoluene 10V, Positive-QTOFsplash10-00di-0900000000-da3c283f81ce3770c9732016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 20V, Positive-QTOFsplash10-00di-2900000000-293c03b857d5e0a76f7e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 40V, Positive-QTOFsplash10-0pdl-9300000000-deffba8e30ec74d7231c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 10V, Negative-QTOFsplash10-014i-0900000000-945c33e3195846a4cd7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 20V, Negative-QTOFsplash10-014i-0900000000-7ca74bc8593d9e4a27a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 40V, Negative-QTOFsplash10-0uxu-7900000000-69f11a6aa31362c496392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 10V, Positive-QTOFsplash10-00dl-9600000000-466b3fbdc4db9210636b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 20V, Positive-QTOFsplash10-0006-9200000000-49cacca44bd755d8004f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 40V, Positive-QTOFsplash10-004i-9000000000-856bd3fa6f75427950b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 10V, Negative-QTOFsplash10-014i-0900000000-794ffb5dd5f7d8f3ef502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 20V, Negative-QTOFsplash10-014i-1900000000-1acbf11dd396b2d71fb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Ethyltoluene 40V, Negative-QTOFsplash10-01ox-9100000000-6a834d327d3b623e1ecb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 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 IDNot Available
KEGG Compound IDC14572
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Ethyltoluene
METLIN IDNot Available
PubChem Compound11903
PDB IDNot Available
ChEBI ID34276
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 ReferencesNot Available