Hmdb loader

Showing metabocard for Dithianon (HMDB0031780)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:25 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031780
Secondary Accession Numbers
  • HMDB31780
Metabolite Identification
Common NameDithianon
DescriptionDithianon, also known as delan or DTA, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on Dithianon.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031780 (Dithianon)


  Mrv0541 05061306072D          

 20 22  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  3  0  0  0  0
 16  6  3  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031780 (Dithianon)

HMDB0031780
     RDKit          3D
Dithianon
 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0035   -0.1630   -1.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -0.0097   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.1621   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.4657   -1.2957 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -0.2239   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.7471   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -1.3795   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.5759   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.0808   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -0.9216   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -0.2292    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.2814    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    0.1107    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.6178    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.2516    2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.4358    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    1.0544    1.3057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.8613    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.4021    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.8509    1.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.6232   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -1.3284   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.1016    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.8218    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
 18  3  2  0
 16  5  2  0
 13  8  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0031780 (Dithianon)


  Mrv0541 05061306072D          

 20 22  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  3  0  0  0  0
 16  6  3  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031780

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

> <INCHI_KEY>
PYZSVQVRHDXQSL-UHFFFAOYSA-N

> <FORMULA>
C14H4N2O2S2

> <MOLECULAR_WEIGHT>
296.324

> <EXACT_MASS>
295.971418762

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.487802648419162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.0702725426666664

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.638750594004247

> <JCHEM_POLAR_SURFACE_AREA>
81.72

> <JCHEM_REFRACTIVITY>
81.947

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delan

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031780 (Dithianon)

HMDB0031780
     RDKit          3D
Dithianon
 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0035   -0.1630   -1.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -0.0097   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.1621   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.4657   -1.2957 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -0.2239   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.7471   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -1.3795   -2.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.5759   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.0808   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -0.9216   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -0.2292    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.2814    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    0.1107    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.6178    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.2516    2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.4358    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    1.0544    1.3057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.8613    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.4021    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.8509    1.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.6232   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -1.3284   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.1016    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.8218    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
 18  3  2  0
 16  5  2  0
 13  8  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0031780 (Dithianon)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       1.334   2.310   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9   15                                                       
CONECT    6   10   16                                                       
CONECT    7    3    8   11                                                  
CONECT    8    4    7   12                                                  
CONECT    9    5   10   19                                                  
CONECT   10    6    9   20                                                  
CONECT   11    7   13   17                                                  
CONECT   12    8   14   18                                                  
CONECT   13   11   14   19                                                  
CONECT   14   12   13   20                                                  
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19    9   13                                                       
CONECT   20   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
Download

3D PDB for HMDB0031780 (Dithianon)

COMPND    HMDB0031780
HETATM    1  N1  UNL     1       6.004  -0.163  -1.722  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.971  -0.010  -1.214  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.683   0.162  -0.599  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.268  -0.466  -1.296  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.777  -0.224  -0.511  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.356  -0.747  -1.103  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.304  -1.380  -2.179  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.601  -0.576  -0.500  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.762  -1.081  -1.054  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.002  -0.922  -0.472  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.112  -0.229   0.720  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.964   0.281   1.287  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.733   0.111   0.688  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.567   0.618   1.245  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.613   1.252   2.322  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.654   0.436   0.629  1.00  0.00           C  
HETATM   17  S2  UNL     1       2.088   1.054   1.306  1.00  0.00           S  
HETATM   18  C13 UNL     1       3.633   0.861   0.589  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.827   1.402   1.195  1.00  0.00           C  
HETATM   20  N2  UNL     1       5.775   1.851   1.671  1.00  0.00           N  
HETATM   21  H1  UNL     1      -2.630  -1.623  -1.999  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.889  -1.328  -0.931  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.093  -0.102   1.184  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.053   0.822   2.218  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   18   18
CONECT    4    5
CONECT    5    6   16   16
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   20
END
Download

SMILES for HMDB0031780 (Dithianon)

O=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C12
Download

INCHI for HMDB0031780 (Dithianon)

InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4-Dithiaanthraquinone-2,3-dinitrileChEBI
2,3-Dicarbonitrilo-1,4-diathiaanthrachinonChEBI
2,3-Dicyano-1,4-dithia-anthraquinoneChEBI
2,3-Dinitrilo-1,4-dithia-9,10-anthraquinoneChEBI
2,3-Dinitrilo-1,4-dithia-anthraquinoneChEBI
5,10-Dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrileChEBI
DelanChEBI
DithianoneChEBI
1, 4-Dithiaanthraquinone-2,3-dinitrileHMDB
1,4-Dithiaanthraquinone-2,3-dicarbonitrileHMDB
2,3-Dicyano-1, 4-dithiaanthraquinoneHMDB
2,3-Dicyano-1,4-dithiaanthraquinoneHMDB
2,3-Dinitrilo-1,4-dithiaanthraquinoneHMDB
2,3-Dinitrilo-1,4-dithioanthrachinonHMDB
5,10-Dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile, 9ciHMDB
Delan (fungicide)HMDB
Delan WPHMDB
Delan-colHMDB
DTAHMDB
MerkdelanHMDB
Stauffer MV-119aHMDB
ThynonHMDB
Chemical FormulaC14H4N2O2S2
Average Molecular Weight296.324
Monoisotopic Molecular Weight295.971418762
IUPAC Name5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
Traditional Namedelan
CAS Registry Number3347-22-6
SMILES
O=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
InChI KeyPYZSVQVRHDXQSL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Benzodithiin
  • 1,4-benzodithiin
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.14 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP2.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.78ALOGPS
logP2.07ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.72 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.95 m³·mol⁻¹ChemAxon
Polarizability28.49 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+162.69731661259
DarkChem[M-H]-161.26231661259
DeepCCS[M-2H]-191.40730932474
DeepCCS[M+Na]+166.97230932474
AllCCS[M+H]+158.032859911
AllCCS[M+H-H2O]+154.632859911
AllCCS[M+NH4]+161.232859911
AllCCS[M+Na]+162.132859911
AllCCS[M-H]-158.232859911
AllCCS[M+Na-2H]-157.132859911
AllCCS[M+HCOO]-156.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DithianonO=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C123728.4Standard polar33892256
DithianonO=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C122705.2Standard non polar33892256
DithianonO=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C123183.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dithianon GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2190000000-8a7b1b7ccc6daf0255282017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dithianon GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 10V, Positive-QTOFsplash10-0002-0090000000-254ad508ab6bf768be5d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 20V, Positive-QTOFsplash10-0002-0090000000-254ad508ab6bf768be5d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 40V, Positive-QTOFsplash10-004i-9020000000-15e81b644b367e6262e02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 10V, Negative-QTOFsplash10-0006-0090000000-96f892822cb96918d93c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 20V, Negative-QTOFsplash10-0006-0090000000-a191f8792b4866791ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 40V, Negative-QTOFsplash10-0006-0090000000-0e8e892f8affebd6ccbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 10V, Positive-QTOFsplash10-0002-0090000000-fd729b45939bfa2a1f352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 20V, Positive-QTOFsplash10-0002-0090000000-fd729b45939bfa2a1f352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 40V, Positive-QTOFsplash10-052e-0790000000-458fc67a3226f2b421a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 10V, Negative-QTOFsplash10-0006-0090000000-764fef44dbeab67a1c932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 20V, Negative-QTOFsplash10-0006-0090000000-764fef44dbeab67a1c932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithianon 40V, Negative-QTOFsplash10-0006-0090000000-764fef44dbeab67a1c932021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008453
KNApSAcK IDNot Available
Chemspider ID17724
KEGG Compound IDC18574
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18771
PDB IDNot Available
ChEBI ID81842
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1077341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .