Hmdb loader

Showing metabocard for Nitrofen (HMDB0041951)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:49:38 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0041951
Secondary Accession Numbers
  • HMDB41951
Metabolite Identification
Common NameNitrofen
DescriptionNitrofen, also known as TOK or nitrophen, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on Nitrofen.
Structure
Data?1563863717
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041951 (Nitrofen)

  Mrv1652305271900232D          

 18 19  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041951 (Nitrofen)

HMDB0041951
     RDKit          3D
Nitrofen
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.7574    1.3740    1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665    0.3906    0.6870 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6772   -0.2754    0.2407 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2728   -0.0353    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6650    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.2965    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.7953   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -1.1753   -0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.4822   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -1.0904    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -0.4359    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.8396    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.6874    0.7727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    1.4509   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    0.7938   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    1.6205   -1.8470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -1.5013   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -1.1325   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.5260    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8674    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -2.0770    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -0.9255    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    2.4517   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.3693   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -1.6682   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
 18  4  1  0
 15  9  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
 17 24  1  0
 18 25  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0041951 (Nitrofen)

  Mrv1652305271900232D          

 18 19  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041951

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(OC2=CC=C(C=C2)N(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

> <INCHI_KEY>
XITQUSLLOSKDTB-UHFFFAOYSA-N

> <FORMULA>
C12H7Cl2NO3

> <MOLECULAR_WEIGHT>
284.095

> <EXACT_MASS>
282.980298509

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
25.25699547810158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-1-(4-nitrophenoxy)benzene

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.621606541

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737806862184263

> <JCHEM_POLAR_SURFACE_AREA>
55.05

> <JCHEM_REFRACTIVITY>
69.23310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofen

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041951 (Nitrofen)

HMDB0041951
     RDKit          3D
Nitrofen
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.7574    1.3740    1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665    0.3906    0.6870 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6772   -0.2754    0.2407 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2728   -0.0353    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6650    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.2965    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.7953   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -1.1753   -0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.4822   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -1.0904    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -0.4359    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.8396    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.6874    0.7727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    1.4509   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    0.7938   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    1.6205   -1.8470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -1.5013   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -1.1325   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.5260    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8674    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -2.0770    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -0.9255    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    2.4517   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.3693   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -1.6682   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
 18  4  1  0
 15  9  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
 17 24  1  0
 18 25  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0041951 (Nitrofen)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -4.001   6.930   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       1.334   6.930   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    6    8                                                       
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    1   12                                                       
CONECT    7    8   11                                                       
CONECT    8    1    7   13                                                  
CONECT    9    2    3   15                                                  
CONECT   10    4    5   18                                                  
CONECT   11    7   12   14                                                  
CONECT   12    6   11   18                                                  
CONECT   13    8                                                            
CONECT   14   11                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0041951 (Nitrofen)

COMPND    HMDB0041951
HETATM    1  O1  UNL     1       4.757   1.374   1.421  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.567   0.391   0.687  1.00  0.00           N1+
HETATM    3  O2  UNL     1       5.677  -0.275   0.241  1.00  0.00           O1-
HETATM    4  C1  UNL     1       3.273  -0.035   0.320  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.163   0.665   0.792  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.886   0.297   0.468  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.713  -0.795  -0.345  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.573  -1.175  -0.680  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.723  -0.482  -0.364  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.680  -1.090   0.448  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.845  -0.436   0.789  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.110   0.840   0.346  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -5.590   1.687   0.773  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -3.160   1.451  -0.464  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.994   0.794  -0.805  1.00  0.00           C  
HETATM   16 CL2  UNL     1      -0.845   1.621  -1.847  1.00  0.00          CL  
HETATM   17  C11 UNL     1       1.810  -1.501  -0.822  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.102  -1.133  -0.497  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.328   1.526   1.434  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.064   0.867   0.865  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.481  -2.077   0.794  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.584  -0.925   1.425  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.383   2.452  -0.804  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.655  -2.369  -1.469  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.973  -1.668  -0.856  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   17
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   14   15   15   23
CONECT   15   16
CONECT   17   18   18   24
CONECT   18   25
END
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SMILES for HMDB0041951 (Nitrofen)

ClC1=CC(Cl)=C(OC2=CC=C(C=C2)N(=O)=O)C=C1
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INCHI for HMDB0041951 (Nitrofen)

InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
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Synonyms
Chemical FormulaC12H7Cl2NO3
Average Molecular Weight284.095
Monoisotopic Molecular Weight282.980298509
IUPAC Name2,4-dichloro-1-(4-nitrophenoxy)benzene
Traditional Namenitrofen
CAS Registry Number1836-75-5
SMILES
ClC1=CC(Cl)=C(OC2=CC=C(C=C2)N(=O)=O)C=C1
InChI Identifier
InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
InChI KeyXITQUSLLOSKDTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • 1,3-dichlorobenzene
  • Phenol ether
  • Chlorobenzene
  • Halobenzene
  • Aryl halide
  • Aryl chloride
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Ether
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point70 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.001 mg/mL at 22 °CNot Available
LogP4.64Not 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 ID15010
KEGG Compound IDC11065
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrofen
METLIN IDNot Available
PubChem Compound15787
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