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Showing metabocard for o-Ethyltoluene (HMDB0059819)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:31:13 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059819
Secondary Accession Numbers
  • HMDB59819
Metabolite Identification
Common Nameo-Ethyltoluene
Descriptiono-Ethyltoluene belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. o-Ethyltoluene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059819 (o-Ethyltoluene)

 
  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 HMDB0059819 (o-Ethyltoluene)

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 HMDB0059819 (o-Ethyltoluene)

 
  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>
HMDB0059819

> <DATABASE_NAME>
hmdb

> <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 HMDB0059819 (o-Ethyltoluene)

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 HMDB0059819 (o-Ethyltoluene)

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 HMDB0059819 (o-Ethyltoluene)

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 HMDB0059819 (o-Ethyltoluene)

CCC1=C(C)C=CC=C1
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INCHI for HMDB0059819 (o-Ethyltoluene)

InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-MethylethylbenzeneChEBI
1-Methyl-2-ethylbenzeneChEBI
2-EthyltolueneChEBI
O-MethylethylbenzeneChEBI
Ortho-ethyltolueneChEBI
1-Ethyl-2-methylbenzeneKegg
O-EthyltolueneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 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 IDNot Available
KEGG Compound IDC14572
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Ethyltoluene
METLIN IDNot Available
PubChem Compound11903
PDB IDNot Available
ChEBI ID34276
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