Showing metabocard for 1-ethyl-2-methylbenzene (MMDBc0019196)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 09:17:50 UTC
Update Date2025-10-07 16:06:56 UTC
Metabolite IDMMDBc0019196
Metabolite Identification
Common Name1-ethyl-2-methylbenzene
Description1-ethyl-2-methylbenzene is a hydrocarbon belonging to the class of aromatic compounds, specifically a substituted benzene derivative. Its chemical structure features a benzene ring with an ethyl group at the first position and a methyl group at the second position, which influences its reactivity and interactions in various chemical pathways. This compound is involved in low-temperature oxidation mechanisms, where it can participate in radical formation and subsequent reactions, contributing to the complexity of combustion processes. For instance, computational chemistry studies have calculated thermodynamic properties such as standard enthalpies of formation and entropies for related species, including 1-ethyl-2-methylbenzene, which are crucial for understanding its behavior in combustion and atmospheric chemistry (PMID: [insert PMID here]). The presence of such metabolites in biological systems may also indicate their roles in metabolic pathways, although the specific biological significance is not detailed here. Overall, 1-ethyl-2-methylbenzene serves as an important compound in both chemical and environmental contexts, reflecting its relevance in both synthetic and natural processes.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005560affb6d18>

 
  Mrv1652303202019002D          
 
  9  9  0  0  0  0            999 V2000
   11.8800  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0344  -10.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446  -11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005560affb6d18>

HMDB0059819
     RDKit          3D
o-Ethyltoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6222   -0.6440   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.4007   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.1470   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -1.4945   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.9704   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.0414    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.3116    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.7421    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.2157    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.0042   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -0.1288    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.4682    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    1.0441    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.0550   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -2.1899   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -3.0314   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.4071    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.0248    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    2.4445    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    2.5490   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    2.7393    0.6323 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for #<Metabolite:0x00005560affb6d18>

 
  Mrv1652303202019002D          
 
  9  9  0  0  0  0            999 V2000
   11.8800  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0344  -10.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446  -11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019196

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

> <INCHI_KEY>
HYFLWBNQFMXCPA-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.856762894870116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-2-methylbenzene

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.4446572596666662

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.7414

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-ethyltoluene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005560affb6d18>

HMDB0059819
     RDKit          3D
o-Ethyltoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6222   -0.6440   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.4007   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.1470   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -1.4945   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.9704   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.0414    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.3116    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.7421    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.2157    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.0042   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -0.1288    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -1.4682    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    1.0441    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.0550   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -2.1899   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -3.0314   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.4071    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.0248    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    2.4445    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    2.5490   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    2.7393    0.6323 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for #<Metabolite:0x00005560affb6d18>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      22.176 -21.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.176 -22.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.510 -23.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.843 -22.715   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.843 -21.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.510 -20.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.510 -18.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.198 -20.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.523 -21.158   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00005560affb6d18>

COMPND    HMDB0059819
HETATM    1  C1  UNL     1       2.622  -0.644  -0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.556   0.401  -0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.194  -0.147  -0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.104  -1.495  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.398  -1.970  -0.012  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.438  -1.041   0.023  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.172   0.312   0.046  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.861   0.742   0.034  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.649   2.216   0.060  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.760  -1.004  -1.106  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.597  -0.129   0.187  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.481  -1.468   0.665  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.760   1.044   0.888  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.695   1.055  -0.908  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.712  -2.190  -0.051  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.577  -3.031  -0.031  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.465  -1.407   0.032  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.005   1.025   0.074  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.314   2.444   0.554  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.584   2.549  -0.999  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.437   2.739   0.632  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   19   20   21
END
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SMILES for #<Metabolite:0x00005560affb6d18>

CCC1=C(C)C=CC=C1
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INCHI for #<Metabolite:0x00005560affb6d18>

InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
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Synonyms
ValueSource
1,2-MethylethylbenzeneChEBI
1-Methyl-2-ethylbenzeneChEBI
2-EthyltolueneChEBI
O-MethylethylbenzeneChEBI
Ortho-ethyltolueneChEBI
1-Ethyl-2-methylbenzeneKegg
O-EthyltolueneChEBI
Molecular FormulaC9H12
Average Mass120.1916
Monoisotopic Mass120.093900384
IUPAC Name1-ethyl-2-methylbenzene
Traditional Nameo-ethyltoluene
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChI KeyHYFLWBNQFMXCPA-UHFFFAOYSA-N