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Showing metabocard for Ethyl hydrogen sulfate (HMDB0031233)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:45 UTC
Update Date2023-02-21 17:20:09 UTC
HMDB IDHMDB0031233
Secondary Accession Numbers
  • HMDB31233
Metabolite Identification
Common NameEthyl hydrogen sulfate
DescriptionEthyl hydrogen sulfate, also known as ethyl sulfate or ethylsulfuric acid, 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 significant number of articles have been published on Ethyl hydrogen sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031233 (Ethyl hydrogen sulfate)

  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
    2.0625   -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
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031233 (Ethyl hydrogen sulfate)

HMDB0031233
     RDKit          3D
Ethyl hydrogen sulfate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.0469    0.1196   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    0.2447    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    0.1032   -0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -0.5278   -0.4114 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5088   -1.6348    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -1.1519   -1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.6380    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    0.5667    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -0.9675   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.5313   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.5289    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    1.2666    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    1.3409    0.6673 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  2  0
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0031233 (Ethyl hydrogen sulfate)

  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
    2.0625   -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
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031233

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)

> <INCHI_KEY>
KIWBPDUYBMNFTB-UHFFFAOYSA-N

> <FORMULA>
C2H6O4S

> <MOLECULAR_WEIGHT>
126.132

> <EXACT_MASS>
125.99867937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.535613139100487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxysulfonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-0.10678334600000007

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0821540384502244

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
23.0017

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031233 (Ethyl hydrogen sulfate)

HMDB0031233
     RDKit          3D
Ethyl hydrogen sulfate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.0469    0.1196   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    0.2447    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    0.1032   -0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -0.5278   -0.4114 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5088   -1.6348    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -1.1519   -1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.6380    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    0.5667    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -0.9675   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.5313   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -0.5289    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    1.2666    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    1.3409    0.6673 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  2  0
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0031233 (Ethyl hydrogen sulfate)

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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    2    7                                                       
CONECT    7    3    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031233 (Ethyl hydrogen sulfate)

COMPND    HMDB0031233
HETATM    1  C1  UNL     1      -2.047   0.120  -0.489  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.663   0.245   0.137  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.246   0.103  -0.890  1.00  0.00           O  
HETATM    4  S1  UNL     1       1.714  -0.528  -0.411  1.00  0.00           S  
HETATM    5  O2  UNL     1       1.509  -1.635   0.568  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.330  -1.152  -1.645  1.00  0.00           O  
HETATM    7  O4  UNL     1       2.781   0.638   0.126  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.835   0.567   0.137  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.244  -0.968  -0.560  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.059   0.531  -1.522  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.587  -0.529   0.914  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.508   1.267   0.562  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.364   1.341   0.667  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7   13
END
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SMILES for HMDB0031233 (Ethyl hydrogen sulfate)

CCOS(O)(=O)=O
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INCHI for HMDB0031233 (Ethyl hydrogen sulfate)

InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC2H6O4S
Average Molecular Weight126.132
Monoisotopic Molecular Weight125.99867937
IUPAC Nameethoxysulfonic acid
Traditional Nameethyl sulfate
CAS Registry Number540-82-9
SMILES
CCOS(O)(=O)=O
InChI Identifier
InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
InChI KeyKIWBPDUYBMNFTB-UHFFFAOYSA-N
Chemical Taxonomy
Description 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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003258
KNApSAcK IDNot Available
Chemspider ID5782
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6004
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .