Showing metabocard for 2-ethylhexyl sulfate (MMDBc0055224)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:47 UTC
Update Date2022-08-12 20:09:17 UTC
Metabolite IDMMDBc0055224
Metabolite Identification
Common Name2-ethylhexyl sulfate
Description2-Ethylhexyl sulfate, also known as tergemist, calcium salt or 2-ehs(1-), belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review a small amount of articles have been published on 2-Ethylhexyl sulfate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa500050ee0>


  Mrv1652306172221462D          

 13 12  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4895    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    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
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fa500050ee0>

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3D SDF for #<Metabolite:0x00007fa500050ee0>

  Mrv1652306172221462D          

 13 12  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4895    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    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
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055224

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC(CC)COS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1

> <INCHI_KEY>
MHGOKSLTIUHUBF-UHFFFAOYSA-M

> <FORMULA>
C8H17O4S

> <MOLECULAR_WEIGHT>
209.28

> <EXACT_MASS>
209.085303781

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14626874415861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl sulfate

> <JCHEM_LOGP>
2.5589865353333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2324681679823373

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
49.27960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa500050ee0>
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PDB for #<Metabolite:0x00007fa500050ee0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.550   6.668   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      12.114   4.565   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.446   6.105   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.010   4.001   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      10.780   5.335   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8   12                                                       
CONECT    8    4    6    7                                                  
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    7   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fa500050ee0>
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SMILES for #<Metabolite:0x00007fa500050ee0>
CCCCC(CC)COS([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fa500050ee0>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1
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Synonyms
ValueSource
2-EHS(1-)ChEBI
2-Ethylhexyl sulfate oxoanionChEBI
2-Ethylhexyl sulfuric acid oxoanionGenerator
2-Ethylhexyl sulphate oxoanionGenerator
2-Ethylhexyl sulphuric acid oxoanionGenerator
2-Ethylhexyl sulfuric acidGenerator
2-Ethylhexyl sulphateGenerator
2-Ethylhexyl sulphuric acidGenerator
Tergemist, ammonium saltMeSH
Tergemist, (35)S-labeledMeSH
Tergemist, calcium saltMeSH
TergemistMeSH
Tergemist, (14)C-labeledMeSH
Molecular FormulaC8H17O4S
Average Mass209.28
Monoisotopic Mass209.085303781
IUPAC Name2-ethylhexyl sulfate
Traditional Name2-ethylhexyl sulfate
CAS Registry NumberNot Available
SMILES
CCCCC(CC)COS([O-])(=O)=O
InChI Identifier
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1
InChI KeyMHGOKSLTIUHUBF-UHFFFAOYSA-M