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Showing metabocard for 2-Ethylsulfanyl-1H-benzoimidazole (HMDB0244644)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:47:26 UTC
Update Date2021-09-26 22:52:32 UTC
HMDB IDHMDB0244644
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethylsulfanyl-1H-benzoimidazole
Description2-Ethylsulfanyl-1H-benzoimidazole, also known as 2-ethylthiobenzimidazole hydrobromide or metaprot, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review very few articles have been published on 2-Ethylsulfanyl-1H-benzoimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethylsulfanyl-1h-benzoimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethylsulfanyl-1H-benzoimidazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

  Mrv1652309102123472D          

 12 13  0  0  0  0            999 V2000
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

HMDB0244644
     RDKit          3D
2-Ethylsulfanyl-1H-benzoimidazole
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.7151    0.2520    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    0.1470    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.1779   -0.9373 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    0.0598   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.0408    0.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -0.1046    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.2125    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.2544    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -0.1908   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.0840   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -0.0417   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.0592   -1.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    1.3068   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.4236   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    0.0077    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    0.9490    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -0.8749    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.2625    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368   -0.3391    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.2258   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.0306   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.1258   -2.5284 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

  Mrv1652309102123472D          

 12 13  0  0  0  0            999 V2000
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244644

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)

> <INCHI_KEY>
UGCOPUIBNABIEP-UHFFFAOYSA-N

> <FORMULA>
C9H10N2S

> <MOLECULAR_WEIGHT>
178.25

> <EXACT_MASS>
178.056469504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.872235243182274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylsulfanyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.8250011326666664

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.481624292230116

> <JCHEM_PKA_STRONGEST_BASIC>
4.258052701551146

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
51.99849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethylsulfanyl)-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

HMDB0244644
     RDKit          3D
2-Ethylsulfanyl-1H-benzoimidazole
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.7151    0.2520    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    0.1470    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.1779   -0.9373 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    0.0598   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.0408    0.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -0.1046    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.2125    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.2544    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -0.1908   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.0840   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -0.0417   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.0592   -1.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    1.3068   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607   -0.4236   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    0.0077    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    0.9490    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -0.8749    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.2625    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368   -0.3391    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.2258   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.0306   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.1258   -2.5284 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.320  -1.303   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

COMPND    HMDB0244644
HETATM    1  C1  UNL     1      -4.715   0.252   0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.250   0.147   0.586  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.265   0.178  -0.937  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.522   0.060  -0.551  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.060  -0.041   0.668  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.396  -0.105   0.488  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.492  -0.212   1.331  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.774  -0.254   0.813  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.013  -0.191  -0.556  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.924  -0.084  -1.387  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.643  -0.042  -0.878  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.440   0.059  -1.491  1.00  0.00           N  
HETATM   13  H1  UNL     1      -4.925   1.307  -0.131  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.861  -0.424  -0.706  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.399   0.008   0.984  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.973   0.949   1.286  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.149  -0.875   1.036  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.313  -0.263   2.401  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.637  -0.339   1.475  1.00  0.00           H  
HETATM   20  H8  UNL     1       5.034  -0.226  -0.940  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.046  -0.031  -2.460  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.287   0.126  -2.528  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   22
END
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SMILES for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

CCSC1=NC2=CC=CC=C2N1
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INCHI for HMDB0244644 (2-Ethylsulfanyl-1H-benzoimidazole)

InChI=1S/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethylsulphanyl-1H-benzoimidazoleGenerator
2-(Ethylsulphanyl)-1H-1,3-benzodiazoleHMDB
2-Ethylthiobenzimidazole hydrobromideHMDB
MetaprotHMDB
BemethylHMDB
BemetilHMDB
BemithylHMDB
BemitilHMDB
BemythylHMDB
EthylthiobenzimidazoleHMDB
Chemical FormulaC9H10N2S
Average Molecular Weight178.25
Monoisotopic Molecular Weight178.056469504
IUPAC Name2-(ethylsulfanyl)-1H-1,3-benzodiazole
Traditional Name2-(ethylsulfanyl)-1H-1,3-benzodiazole
CAS Registry NumberNot Available
SMILES
CCSC1=NC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
InChI KeyUGCOPUIBNABIEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Aryl thioether
  • Alkylarylthioether
  • Benzenoid
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID629280
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound720878
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]