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Showing metabocard for Ethionamide (HMDB0014747)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2023-02-21 17:18:16 UTC
HMDB IDHMDB0014747
Secondary Accession Numbers
  • HMDB14747
Metabolite Identification
Common NameEthionamide
DescriptionEthionamide is only found in individuals that have used or taken this drug. It is a second-line antitubercular agent that inhibits mycolic acid synthesis. It also may be used for treatment of leprosy. (From Smith and Reynard, Textbook of Pharmacology, 1992, p868)Ethionamide may be bacteriostatic or bactericidal in action, depending on the concentration of the drug attained at the site of infection and the susceptibility of the infecting organism. Ethionamide, like prothionamide and pyrazinamide, is a nicotinic acid derivative related to isoniazid. It is thought that ethionamide undergoes intracellular modification and acts in a similar fashion to isoniazid. Isoniazid inhibits the synthesis of mycoloic acids, an essential component of the bacterial cell wall. Specifically isoniazid inhibits InhA, the enoyl reductase from Mycobacterium tuberculosis, by forming a covalent adduct with the NAD cofactor. It is the INH-NAD adduct that acts as a slow, tight-binding competitive inhibitor of InhA.
Structure
Data?1676999896
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014747 (Ethionamide)

609
  Mrv0541 02231214482D          

 11 11  0  0  0  0            999 V2000
    2.3644    1.6005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0014747 (Ethionamide)

HMDB0014747
     RDKit          3D
Ethionamide
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.9689   -0.2791   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.0940    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.5295    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.3277    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    0.1552   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.7474   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -1.9797    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -0.4091   -1.6509 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.5318   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    2.3457    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.8463    0.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -1.2785   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -0.2147   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    0.4618   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -1.0902    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.5334    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -1.4063    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -2.5540    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -2.4138    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.9505   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    3.4404    0.0115 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  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0014747 (Ethionamide)

609
  Mrv0541 02231214482D          

 11 11  0  0  0  0            999 V2000
    2.3644    1.6005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014747

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC=CC(=C1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <INCHI_KEY>
AEOCXXJPGCBFJA-UHFFFAOYSA-N

> <FORMULA>
C8H10N2S

> <MOLECULAR_WEIGHT>
166.243

> <EXACT_MASS>
166.05646902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.98666589320431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylpyridine-4-carbothioamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.3279892836666667

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89396990677615

> <JCHEM_PKA_STRONGEST_BASIC>
5.003405417249389

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
50.1888

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethionamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014747 (Ethionamide)

HMDB0014747
     RDKit          3D
Ethionamide
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.9689   -0.2791   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.0940    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.5295    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.3277    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    0.1552   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.7474   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -1.9797    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -0.4091   -1.6509 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.5318   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    2.3457    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.8463    0.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -1.2785   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -0.2147   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    0.4618   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -1.0902    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.5334    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -1.4063    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -2.5540    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -2.4138    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.9505   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    3.4404    0.0115 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  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

PDB for HMDB0014747 (Ethionamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 609                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       4.414   2.988   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0       5.747  -2.402   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       7.081   2.988   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.080  -2.402   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   0.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -3.942   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -0.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081  -1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747   2.218   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    5   10                                                       
CONECT    3   11                                                            
CONECT    4    5    8                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9   11                                                  
CONECT    8    4                                                            
CONECT    9    7   10                                                       
CONECT   10    2    9                                                       
CONECT   11    1    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0014747 (Ethionamide)

COMPND    HMDB0014747
HETATM    1  C1  UNL     1      -2.969  -0.279  -0.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.191  -0.094   0.841  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.894   0.529   0.460  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.150  -0.328   0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.411   0.155  -0.208  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.502  -0.747  -0.520  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.634  -1.980   0.164  1.00  0.00           N  
HETATM    8  S1  UNL     1       3.620  -0.409  -1.651  1.00  0.00           S  
HETATM    9  C7  UNL     1       1.557   1.532  -0.259  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.491   2.346   0.046  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.700   1.846   0.396  1.00  0.00           N  
HETATM   12  H1  UNL     1      -2.679  -1.278  -0.884  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.053  -0.215  -0.254  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.623   0.462  -1.215  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.016  -1.090   1.272  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.754   0.533   1.559  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.058  -1.406   0.195  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.796  -2.554   0.479  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.559  -2.414   0.408  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.512   1.951  -0.539  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.588   3.440   0.011  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   11
CONECT    4    5   17
CONECT    5    6    9    9
CONECT    6    7    8    8
CONECT    7   18   19
CONECT    9   10   20
CONECT   10   11   11   21
END
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SMILES for HMDB0014747 (Ethionamide)

CCC1=NC=CC(=C1)C(N)=S
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INCHI for HMDB0014747 (Ethionamide)

InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-4-thiopyridylamideChEBI
ETHChEBI
EthinamideChEBI
EthionamidumChEBI
EthioniamideChEBI
EthylisothiamideChEBI
EthyonomideChEBI
EtionamidChEBI
EtionamidaChEBI
EtionamideChEBI
EtioniamidChEBI
ETPChEBI
TrecatorChEBI
ABBR etoKegg
Trecator-SCHMDB
Ethionamid prothionamidHMDB
Wyeth brand OF ethionamideHMDB
AmidazineHMDB
Trecator SCHMDB
Chemical FormulaC8H10N2S
Average Molecular Weight166.243
Monoisotopic Molecular Weight166.05646902
IUPAC Name2-ethylpyridine-4-carbothioamide
Traditional Nameethionamide
CAS Registry Number536-33-4
SMILES
CCC1=NC=CC(=C1)C(N)=S
InChI Identifier
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
InChI KeyAEOCXXJPGCBFJA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Thioamide
  • Azacycle
  • Thiocarboxylic acid amide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Thiocarbonyl group
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point163 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.84 g/LNot Available
LogP0.5Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP1.88ALOGPS
logP1.33ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.19 m³·mol⁻¹ChemAxon
Polarizability17.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.94431661259
DarkChem[M-H]-134.85931661259
DeepCCS[M+H]+137.90930932474
DeepCCS[M-H]-135.28430932474
DeepCCS[M-2H]-171.7430932474
DeepCCS[M+Na]+146.88230932474
AllCCS[M+H]+134.332859911
AllCCS[M+H-H2O]+129.832859911
AllCCS[M+NH4]+138.432859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-137.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.92 minutes32390414
Predicted by Siyang on May 30, 20229.2399 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.71 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid160.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid975.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid300.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid91.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid283.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid273.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid636.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid72.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid814.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid173.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate453.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA288.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water146.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthionamideCCC1=NC=CC(=C1)C(N)=S2565.6Standard polar33892256
EthionamideCCC1=NC=CC(=C1)C(N)=S1499.4Standard non polar33892256
EthionamideCCC1=NC=CC(=C1)C(N)=S1850.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethionamide,1TMS,isomer #1CCC1=CC(C(=S)N[Si](C)(C)C)=CC=N11737.6Semi standard non polar33892256
Ethionamide,1TMS,isomer #1CCC1=CC(C(=S)N[Si](C)(C)C)=CC=N11691.3Standard non polar33892256
Ethionamide,1TMS,isomer #1CCC1=CC(C(=S)N[Si](C)(C)C)=CC=N12236.1Standard polar33892256
Ethionamide,2TMS,isomer #1CCC1=CC(C(=S)N([Si](C)(C)C)[Si](C)(C)C)=CC=N11760.7Semi standard non polar33892256
Ethionamide,2TMS,isomer #1CCC1=CC(C(=S)N([Si](C)(C)C)[Si](C)(C)C)=CC=N11849.4Standard non polar33892256
Ethionamide,2TMS,isomer #1CCC1=CC(C(=S)N([Si](C)(C)C)[Si](C)(C)C)=CC=N12161.9Standard polar33892256
Ethionamide,1TBDMS,isomer #1CCC1=CC(C(=S)N[Si](C)(C)C(C)(C)C)=CC=N11971.1Semi standard non polar33892256
Ethionamide,1TBDMS,isomer #1CCC1=CC(C(=S)N[Si](C)(C)C(C)(C)C)=CC=N11921.8Standard non polar33892256
Ethionamide,1TBDMS,isomer #1CCC1=CC(C(=S)N[Si](C)(C)C(C)(C)C)=CC=N12359.1Standard polar33892256
Ethionamide,2TBDMS,isomer #1CCC1=CC(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=N12217.9Semi standard non polar33892256
Ethionamide,2TBDMS,isomer #1CCC1=CC(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=N12258.0Standard non polar33892256
Ethionamide,2TBDMS,isomer #1CCC1=CC(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=N12324.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethionamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pw9-3900000000-263ea10a0631f38064792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethionamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethionamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide LC-ESI-QQ , negative-QTOFsplash10-014i-0900000000-66bf96cc96715b3d53262017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide LC-ESI-QQ , negative-QTOFsplash10-014i-1900000000-afd158837fc707e8fb012017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide LC-ESI-QQ , negative-QTOFsplash10-0a4i-9200000000-dcd5e9f885fdaa4b6be02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-10fa8785304c67e3f37c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-78e21f4e886c1dbc2f132017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide , positive-QTOFsplash10-014i-0900000000-4f9e673cda59e1bc62ee2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 15V, Negative-QTOFsplash10-014i-1900000000-8adf72703aaa8ef481a22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 30V, Negative-QTOFsplash10-014i-1900000000-44e982c330b6d64a6be42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 90V, Positive-QTOFsplash10-055f-0900000000-84eddf78775359274c7d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 60V, Positive-QTOFsplash10-00kf-0900000000-7cc8eb00a5c2549dc2f52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 75V, Positive-QTOFsplash10-000x-0900000000-fc1226426db462b86e632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 15V, Positive-QTOFsplash10-014i-0900000000-5b5b860c07ddf55cacb72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 45V, Positive-QTOFsplash10-014l-0900000000-fb94236c6babbb910b902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 30V, Positive-QTOFsplash10-014i-0900000000-adc07c3f2262dea21f0c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 90V, Negative-QTOFsplash10-0a4i-9000000000-7ec1b7cee36ce6378c2d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 75V, Negative-QTOFsplash10-0a4i-9000000000-32379f7dd10be4ffea502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 75V, Positive-QTOFsplash10-000x-0900000000-8d392e3fe50cec3a35fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 60V, Negative-QTOFsplash10-0a4i-9100000000-b518e636d5c5a3b8c8d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethionamide 45V, Negative-QTOFsplash10-0aor-9600000000-a824886082888c4797002021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethionamide 10V, Positive-QTOFsplash10-0udi-0900000000-363b8746b33c560312ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethionamide 20V, Positive-QTOFsplash10-0udi-0900000000-c06a7f8c70c19736b28c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethionamide 40V, Positive-QTOFsplash10-0ue9-2900000000-65ccd0d496f10810f52f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethionamide 10V, Negative-QTOFsplash10-00lr-0900000000-8a32dd98293192dd197b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethionamide 20V, Negative-QTOFsplash10-0api-2900000000-e349b9c8e22e145fe3052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethionamide 40V, Negative-QTOFsplash10-0a59-9400000000-c3ca9dd395c1e4d8a6a62016-08-03Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00609 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00609 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00609
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2041901
KEGG Compound IDC07665
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthionamide
METLIN IDNot Available
PubChem Compound2761171
PDB IDNot Available
ChEBI ID4885
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