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Showing metabocard for Butyl ethyl disulfide (HMDB0032180)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:19 UTC
Update Date2023-02-21 17:21:43 UTC
HMDB IDHMDB0032180
Secondary Accession Numbers
  • HMDB32180
Metabolite Identification
Common NameButyl ethyl disulfide
DescriptionButyl ethyl disulfide, also known as disulfide, butyl ethyl or ethyl N-butyl disulfide, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Based on a literature review very few articles have been published on Butyl ethyl disulfide.
Structure
Data?1677000103
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032180 (Butyl ethyl disulfide)


  Mrv0541 05061306242D          

  8  7  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032180 (Butyl ethyl disulfide)

HMDB0032180
     RDKit          3D
Butyl ethyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.9842   -0.0751   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -1.0287    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.5176    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    0.8689    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.4740    1.0747 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.6918   -0.7953 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    0.1379   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.0096   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.5724   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.5809   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.6791   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.0548    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -2.0483   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -1.2227    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.4742   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.5455    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691    0.9295    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.1560   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.6992   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.9818    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -0.4837   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -0.6458    0.7076 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
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0032180 (Butyl ethyl disulfide)


  Mrv0541 05061306242D          

  8  7  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032180

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-3-5-6-8-7-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
QEYJAENSRLNDFW-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.110307517792695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(ethyldisulfanyl)butane

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.979314166

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.7138

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethyldisulfanyl)butane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032180 (Butyl ethyl disulfide)

HMDB0032180
     RDKit          3D
Butyl ethyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.9842   -0.0751   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -1.0287    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.5176    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    0.8689    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.4740    1.0747 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.6918   -0.7953 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    0.1379   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.0096   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.5724   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.5809   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.6791   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.0548    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -2.0483   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -1.2227    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.4742   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.5455    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691    0.9295    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.1560   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.6992   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.9818    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -0.4837   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -0.6458    0.7076 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
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0032180 (Butyl ethyl disulfide)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.691   2.104   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    4    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032180 (Butyl ethyl disulfide)

COMPND    HMDB0032180
HETATM    1  C1  UNL     1      -2.984  -0.075  -0.973  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.333  -1.029   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.903  -0.518   0.231  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.922   0.869   0.793  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.750   1.474   1.075  1.00  0.00           S  
HETATM    6  S2  UNL     1       1.730   1.692  -0.795  1.00  0.00           S  
HETATM    7  C5  UNL     1       2.578   0.138  -1.179  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.687  -0.010  -0.128  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.273   0.572  -1.503  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.736   0.581  -0.459  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.514  -0.679  -1.759  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.860  -1.055   0.982  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.209  -2.048  -0.420  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.287  -1.223   0.801  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.469  -0.474  -0.809  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.488   1.545   0.105  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.469   0.930   1.761  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.030   0.156  -2.195  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.870  -0.699  -1.082  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.947   0.982   0.297  1.00  0.00           H  
HETATM   21  H13 UNL     1       4.544  -0.484  -0.655  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.312  -0.646   0.708  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0032180 (Butyl ethyl disulfide)

CCCCSSCC
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INCHI for HMDB0032180 (Butyl ethyl disulfide)

InChI=1S/C6H14S2/c1-3-5-6-8-7-4-2/h3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl ethyl disulphideGenerator
Disulfide, butyl ethylHMDB
Ethyl N-butyl disulfideHMDB
1-(Ethyldisulphanyl)butaneHMDB
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Name1-(ethyldisulfanyl)butane
Traditional Name1-(ethyldisulfanyl)butane
CAS Registry Number63986-03-8
SMILES
CCCCSSCC
InChI Identifier
InChI=1S/C6H14S2/c1-3-5-6-8-7-4-2/h3-6H2,1-2H3
InChI KeyQEYJAENSRLNDFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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
Water Solubility0.14 g/LALOGPS
logP3.59ALOGPS
logP2.98ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.71 m³·mol⁻¹ChemAxon
Polarizability18.11 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
DarkChem[M+H]+131.70431661259
DarkChem[M-H]-128.18231661259
DeepCCS[M+H]+137.48230932474
DeepCCS[M-H]-135.27430932474
DeepCCS[M-2H]-170.90530932474
DeepCCS[M+Na]+145.93930932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-146.532859911
AllCCS[M+HCOO]-150.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl ethyl disulfideCCCCSSCC1394.6Standard polar33892256
Butyl ethyl disulfideCCCCSSCC1108.8Standard non polar33892256
Butyl ethyl disulfideCCCCSSCC1119.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyl ethyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vi-9100000000-e428effc2743413061842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl ethyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl ethyl disulfide 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 - Butyl ethyl disulfide 10V, Positive-QTOFsplash10-0udi-5900000000-2f5ab2b87e0f5f3da92e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 20V, Positive-QTOFsplash10-0btc-9200000000-71b375937dece8a429542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 40V, Positive-QTOFsplash10-08i3-9000000000-e584f8f1c2006628a6c42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 10V, Negative-QTOFsplash10-00dj-5900000000-4bd2df3675f7cf35c5a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 20V, Negative-QTOFsplash10-06ri-9100000000-9dbc5738a88ee42bd3ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 40V, Negative-QTOFsplash10-052f-9000000000-f792b610724e523e40922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 10V, Positive-QTOFsplash10-08g0-9000000000-4c726f070be51c49e2012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 20V, Positive-QTOFsplash10-0bt9-9000000000-43fe2a98d1045516f0232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 40V, Positive-QTOFsplash10-03di-9000000000-1a89e68e47ab2a12c7e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 10V, Negative-QTOFsplash10-052r-9000000000-215a8db24161fc1e614d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 20V, Negative-QTOFsplash10-0a4i-9000000000-1310a40a849a16c0b1052021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl ethyl disulfide 40V, Negative-QTOFsplash10-08fr-9000000000-cb052e3668c8d40d8ff22021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009043
KNApSAcK IDNot Available
Chemspider ID455446
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522111
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. (). EAFUS: Everything Added to Food in the United States.. .