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Showing metabocard for 2-Ethyl-p-xylene (HMDB0059890)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:11 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059890
Secondary Accession Numbers
  • HMDB59890
Metabolite Identification
Common Name2-Ethyl-p-xylene
Description2-Ethyl-p-xylene belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions. 2-Ethyl-p-xylene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.
Structure
Data?1563865987
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059890 (2-Ethyl-p-xylene)

15653
  Mrv0541 12191221502D          

 24 24  0  0  0  0            999 V2000
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059890 (2-Ethyl-p-xylene)

HMDB0059890
     RDKit          3D
2-Ethyl-p-xylene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4625   -1.4060   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -0.6189    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.1006    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.6700    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.1994    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.8718    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.9031   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.4756   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.0023   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.6988   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.9956   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -2.4835    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.3646   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.2680    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.2740    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.5430    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.1309    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -1.6519    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.3970   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.2700   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    2.3498   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.6021   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    2.0805    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.0570   -1.3281 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0059890 (2-Ethyl-p-xylene)

15653
  Mrv0541 12191221502D          

 24 24  0  0  0  0            999 V2000
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059890

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3

> <INCHI_KEY>
AXIUBBVSOWPLDA-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02858588759903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-1,4-dimethylbenzene

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.958078649

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.782599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,4-dimethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059890 (2-Ethyl-p-xylene)

HMDB0059890
     RDKit          3D
2-Ethyl-p-xylene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4625   -1.4060   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -0.6189    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.1006    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.6700    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.1994    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.8718    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.9031   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.4756   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.0023   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.6988   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.9956   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -2.4835    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.3646   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.2680    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.2740    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.5430    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.1309    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -1.6519    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.3970   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.2700   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    2.3498   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.6021   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    2.0805    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.0570   -1.3281 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0059890 (2-Ethyl-p-xylene)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 15653                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.747   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415  -2.695   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.421   2.822   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.807   1.759   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.908   0.092   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       3.587  -2.402   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.747  -3.650   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.559   1.868   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.908   3.172   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.604   3.522   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.937  -3.522   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       9.242  -3.172   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       8.892  -1.868   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6    8                                                  
CONECT    3    1    9   11   12                                             
CONECT    4    1    5   13                                                  
CONECT    5    4    7   10                                                  
CONECT    6    2    7   14                                                  
CONECT    7    5    6   15                                                  
CONECT    8    2   19   20   21                                             
CONECT    9    3   16   17   18                                             
CONECT   10    5   22   23   24                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21    8                                                            
CONECT   22   10                                                            
CONECT   23   10                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END
Download

3D PDB for HMDB0059890 (2-Ethyl-p-xylene)

COMPND    HMDB0059890
HETATM    1  C1  UNL     1      -2.463  -1.406  -0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.679  -0.619   0.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.404  -0.101   0.424  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.818  -0.670   0.694  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.004  -0.199   0.175  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.310  -0.872   0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.007   0.903  -0.667  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.787   1.476  -0.940  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.399   1.002  -0.420  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.658   1.699  -0.784  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.492  -0.996  -0.063  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.537  -2.483   0.223  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.004  -1.365  -1.042  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.269   0.268   1.348  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.526  -1.274   1.863  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.788  -1.543   1.366  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.074  -0.131   0.736  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.179  -1.652   1.270  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.633  -1.397  -0.441  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.955   1.270  -1.072  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.786   2.350  -1.608  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.445   2.602  -1.375  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.086   2.081   0.182  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.379   1.057  -1.328  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    9
CONECT    4    5   16
CONECT    5    6    7    7
CONECT    6   17   18   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for HMDB0059890 (2-Ethyl-p-xylene)

[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0059890 (2-Ethyl-p-xylene)

InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name2-ethyl-1,4-dimethylbenzene
Traditional Name2-ethyl-1,4-dimethylbenzene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
InChI KeyAXIUBBVSOWPLDA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentp-Xylenes
Alternative Parents
Substituents
  • P-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15653
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 ReferencesNot Available