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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:18:54 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062429

Secondary Accession Numbers

HMDB62429

Metabolite Identification

Common Name

7,12-Dimethylbenz[a]anthracene

Description

7,12-dimethyltetraphene, also known as DMBA, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. 7,12-dimethyltetraphene is possibly neutral. A tetraphene having methyl substituents at the 7- and 12-positions.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0062429
     RDKit          3D
7,12-Dimethylbenz[a]anthracene
 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.1139    2.7028    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.3328    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.1814    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.2182    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -0.9618    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -2.1725    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.2355    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.0381    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -1.1400   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.4385   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    0.0154   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    1.2643    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    2.4500    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.4264   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.2220   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    1.2246   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.0531   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -1.1506   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.1808   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.0064   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    3.2370    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    2.6582    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    3.2433   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    1.1353    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.9441    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -3.1221    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -3.2144    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -2.4395   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -3.2311    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.8950   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    3.3716    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    3.3600   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    2.2030   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.0848   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.0872   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -2.1268    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  2  1  0
 20 15  1  0
  8  3  1  0
 20 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END


  Mrv1652304272019082D          

 20 23  0  0  0  0            999 V2000
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062429

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C=CC3=CC=CC=C3C2=C(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

> <INCHI_KEY>
ARSRBNBHOADGJU-UHFFFAOYSA-N

> <FORMULA>
C20H16

> <MOLECULAR_WEIGHT>
256.348

> <EXACT_MASS>
256.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.518870465327144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,12-dimethyltetraphene

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
5.968518864666667

> <ALOGPS_LOGS>
-8.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.49099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12-dimethylbenz(a)anthracene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062429
     RDKit          3D
7,12-Dimethylbenz[a]anthracene
 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.1139    2.7028    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.3328    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.1814    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.2182    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -0.9618    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -2.1725    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.2355    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.0381    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -1.1400   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.4385   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    0.0154   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    1.2643    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    2.4500    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.4264   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.2220   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    1.2246   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.0531   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -1.1506   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.1808   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.0064   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    3.2370    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    2.6582    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    3.2433   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    1.1353    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.9441    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -3.1221    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -3.2144    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -2.4395   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -3.2311    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.8950   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    3.3716    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    3.3600   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    2.2030   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.0848   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.0872   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -2.1268    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  2  1  0
 20 15  1  0
  8  3  1  0
 20 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.700   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.160   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    3   15                                                       
CONECT    8    5   16                                                       
CONECT    9    6   17                                                       
CONECT   10    4   19                                                       
CONECT   11   12   15                                                       
CONECT   12   11   18                                                       
CONECT   13    1   16   18                                                  
CONECT   14    2   17   20                                                  
CONECT   15    7   11   19                                                  
CONECT   16    8   13   17                                                  
CONECT   17    9   14   16                                                  
CONECT   18   12   13   20                                                  
CONECT   19   10   15   20                                                  
CONECT   20   14   18   19                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0062429
HETATM    1  C1  UNL     1      -2.114   2.703   0.268  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.499   1.333   0.162  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.215   0.181   0.168  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.576   0.218   0.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.289  -0.962   0.326  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.665  -2.172   0.233  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.270  -2.236   0.100  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.588  -1.038   0.070  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.176  -1.140  -0.043  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.380  -2.439  -0.434  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.542   0.015  -0.035  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.116   1.264   0.061  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.573   2.450   0.050  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.923   2.426  -0.046  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.588   1.222  -0.124  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.976   1.225  -0.142  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.690   0.053  -0.143  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.023  -1.151  -0.124  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.620  -1.181  -0.108  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.936  -0.006  -0.117  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.682   3.237   1.172  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.174   2.658   0.488  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.872   3.243  -0.672  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.128   1.135   0.370  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.378  -0.944   0.428  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.190  -3.122   0.255  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.799  -3.214   0.061  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.043  -2.439  -1.346  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.444  -3.231   0.278  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.517  -2.895  -1.086  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.002   3.372   0.114  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.475   3.360  -0.060  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.473   2.203  -0.154  1.00  0.00           H  
HETATM   34  H14 UNL     1       5.772   0.085  -0.160  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.569  -2.087  -0.121  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.221  -2.127   0.016  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   12
CONECT    3    4    8
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   28   29   30
CONECT   11   12   12   20
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   20
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   18   19   35
CONECT   19   20   20   36
END

HMDB0062429
     RDKit          3D
7,12-Dimethylbenz[a]anthracene
 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.1139    2.7028    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.3328    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.1814    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.2182    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -0.9618    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -2.1725    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.2355    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.0381    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -1.1400   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.4385   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    0.0154   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    1.2643    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    2.4500    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.4264   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.2220   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    1.2246   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.0531   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -1.1506   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.1808   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.0064   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    3.2370    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    2.6582    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    3.2433   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    1.1353    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.9441    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -3.1221    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -3.2144    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -2.4395   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -3.2311    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.8950   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    3.3716    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    3.3600   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    2.2030   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.0848   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.0872   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -2.1268    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  2  1  0
 20 15  1  0
  8  3  1  0
 20 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Dimethyl-2,3-benzphenanthrene	ChEBI
6,7-Dimethyl-1,2-benzanthracene	ChEBI
7,12-Dimethyl-1,2-benzanthracene	ChEBI
7,12-Dimethyl-1:2-benz(a)anthracene	ChEBI
7,12-Dimethylbenz(a)anthracene	ChEBI
7,12-Dimethylbenzanthracene	ChEBI
7,12-Dimethylbenzanthrancene	ChEBI
7,12-Dimethylbenzo[a]anthracene	ChEBI
7,12-DMBA	ChEBI
9,10-Dimethyl-1,2-benzanthracene	ChEBI
9,10-Dimethyl-1,2-benzanthrazen	ChEBI
9,10-Dimethylbenz(a)anthracene	ChEBI
DMBA	ChEBI
7,12 Dimethylbenzanthracene	MeSH, HMDB

Chemical Formula

C₂₀H₁₆

Average Molecular Weight

256.348

Monoisotopic Molecular Weight

256.125200515

IUPAC Name

7,12-dimethyltetraphene

Traditional Name

7,12-dimethylbenz(a)anthracene

CAS Registry Number

57-97-6

SMILES

CC1=C2C=CC3=CC=CC=C3C2=C(C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

InChI Key

ARSRBNBHOADGJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Anthracene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetraphenes (CHEBI:254496 )
ortho-fused polycyclic arene (CHEBI:254496 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.2e-06 g/l	ALOGPS
LogP	6.61	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.61	ALOGPS
logP	5.97	ChemAxon
logS	-8.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.49 m³·mol⁻¹	ChemAxon
Polarizability	30.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.656	31661259
DarkChem	[M-H]-	159.599	31661259
DeepCCS	[M-2H]-	194.33	30932474
DeepCCS	[M+Na]+	169.895	30932474
AllCCS	[M+H]+	158.5	32859911
AllCCS	[M+H-H2O]+	154.5	32859911
AllCCS	[M+NH4]+	162.2	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	163.7	32859911
AllCCS	[M+HCOO]-	162.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,12-Dimethylbenz[a]anthracene	CC1=C2C=CC3=CC=CC=C3C2=C(C)C2=CC=CC=C12	3573.5	Standard polar	33892256
7,12-Dimethylbenz[a]anthracene	CC1=C2C=CC3=CC=CC=C3C2=C(C)C2=CC=CC=C12	2730.5	Standard non polar	33892256
7,12-Dimethylbenz[a]anthracene	CC1=C2C=CC3=CC=CC=C3C2=C(C)C2=CC=CC=C12	2751.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7,12-Dimethylbenz[a]anthracene GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-0290000000-8ec4100931ffe2776045	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,12-Dimethylbenz[a]anthracene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 10V, Positive-QTOF	splash10-0a4i-0090000000-3db5d016ac26916ee4ec	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 20V, Positive-QTOF	splash10-0a4i-0090000000-2931f57e0dcd0245c9c5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 40V, Positive-QTOF	splash10-0563-0390000000-80ce9557d7121fc38db3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 10V, Negative-QTOF	splash10-0a4i-0090000000-33bb6b26e83fb829a8c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 20V, Negative-QTOF	splash10-0a4i-0090000000-d52451e61f7ba31c6c64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 40V, Negative-QTOF	splash10-0a70-0090000000-c2a7fd3be53fb3f590a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 10V, Negative-QTOF	splash10-0a4i-0090000000-dff5fd785d22c5629247	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 20V, Negative-QTOF	splash10-0a4i-0090000000-dff5fd785d22c5629247	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 40V, Negative-QTOF	splash10-0kdi-0390000000-fed08793c68164469e08	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 10V, Positive-QTOF	splash10-0a4i-0090000000-57ed077b1ac45f439f2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 20V, Positive-QTOF	splash10-0a4i-0090000000-57ed077b1ac45f439f2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,12-Dimethylbenz[a]anthracene 40V, Positive-QTOF	splash10-0a6r-0980000000-ed467f4218067bae5765	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19488

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

254496

Food Biomarker Ontology

Not Available

VMH ID

CN0020

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7,12-Dimethylbenz[a]anthracene (HMDB0062429)

MOL for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

3D MOL for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

3D SDF for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

3D-SDF for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

PDB for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

3D PDB for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

SMILES for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

INCHI for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

Structure for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

3D Structure for HMDB0062429 (7,12-Dimethylbenz[a]anthracene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra