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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:56:02 UTC

Update Date

2021-09-26 23:03:38 UTC

HMDB ID

HMDB0251568

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dodecyl benzenesulfonate

Description

dodecyl benzenesulfonate belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid. Based on a literature review a significant number of articles have been published on dodecyl benzenesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dodecyl benzenesulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dodecyl benzenesulfonate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251568
     RDKit          3D
Dodecyl benzenesulfonate
 52 52  0  0  0  0  0  0  0  0999 V2000
    8.2497    0.1320   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    0.1471   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -0.5165   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.6414   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.3801    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -0.4669    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.1474    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.6282   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.1075   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.1593    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -0.6182    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -0.2168   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.1099    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    1.4515    0.5025 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6015    1.3614    2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    2.9222    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    0.4762    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -0.3348   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   -0.9642   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6207   -0.8481    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295   -0.0248    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468    0.6096    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.1333   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704   -0.4654   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   -0.3732   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181   -0.3410   -2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1877   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.5663   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.0446    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -1.1236   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.4531   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.8802   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -2.1232    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    0.4579    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9872    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -1.1576    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    0.3719    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    1.7092    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    0.3874   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.7530   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.9141   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    1.2748    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.1483    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.6699    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -0.7235    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.2115   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.8808   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.4676   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245   -1.6515   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5799   -1.3031   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    0.1322    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    1.2561    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END


  Mrv1572004191603042D          

 22 22  0  0  0  0            999 V2000
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251568

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3

> <INCHI_KEY>
YRIUSKIDOIARQF-UHFFFAOYSA-N

> <FORMULA>
C18H30O3S

> <MOLECULAR_WEIGHT>
326.5

> <EXACT_MASS>
326.191566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17038123044374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl benzenesulfonate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
6.412561590000001

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.6515069315206

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
91.84439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl benzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251568
     RDKit          3D
Dodecyl benzenesulfonate
 52 52  0  0  0  0  0  0  0  0999 V2000
    8.2497    0.1320   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    0.1471   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -0.5165   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.6414   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.3801    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -0.4669    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.1474    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.6282   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.1075   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.1593    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -0.6182    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -0.2168   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.1099    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    1.4515    0.5025 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6015    1.3614    2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    2.9222    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    0.4762    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -0.3348   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   -0.9642   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6207   -0.8481    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295   -0.0248    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468    0.6096    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.1333   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704   -0.4654   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   -0.3732   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181   -0.3410   -2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1877   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.5663   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.0446    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -1.1236   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.4531   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.8802   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -2.1232    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    0.4579    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9872    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -1.1576    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    0.3719    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    1.7092    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    0.3874   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.7530   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.9141   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    1.2748    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.1483    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.6699    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -0.7235    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.2115   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.8808   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.4676   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245   -1.6515   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5799   -1.3031   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    0.1322    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    1.2561    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.675  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.904  12.526   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.444  15.194   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      25.340  14.630   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      26.674  13.860   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   18                                                       
CONECT   17   14   21                                                       
CONECT   18   15   16   22                                                  
CONECT   19   22                                                            
CONECT   20   22                                                            
CONECT   21   17   22                                                       
CONECT   22   18   19   20   21                                             
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0251568
HETATM    1  C1  UNL     1       8.250   0.132  -1.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.757   0.147  -1.641  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.074  -0.517  -0.472  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.562  -0.641  -0.879  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.872  -1.380   0.212  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.436  -0.467   1.368  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.001  -0.147   1.085  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.551   0.628  -0.080  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.089   0.108  -0.364  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.708   0.159   0.851  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.947  -0.618   0.732  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.967  -0.217  -0.270  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.250   1.110   0.026  1.00  0.00           O  
HETATM   14  S1  UNL     1      -4.742   1.452   0.503  1.00  0.00           S  
HETATM   15  O2  UNL     1      -4.601   1.361   2.138  1.00  0.00           O  
HETATM   16  O3  UNL     1      -5.075   2.922   0.355  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.123   0.476   0.217  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.402  -0.335  -0.840  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.614  -0.964  -0.916  1.00  0.00           C  
HETATM   20  C16 UNL     1      -8.621  -0.848   0.017  1.00  0.00           C  
HETATM   21  C17 UNL     1      -8.330  -0.025   1.104  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.147   0.610   1.219  1.00  0.00           C  
HETATM   23  H1  UNL     1       8.689   1.133  -1.534  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.670  -0.465  -2.365  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.496  -0.373  -0.528  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.418  -0.341  -2.575  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.371   1.188  -1.680  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.442  -1.566  -0.339  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.089   0.045   0.459  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.534  -1.124  -1.846  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.296   0.453  -0.961  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.974  -1.880  -0.218  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.549  -2.123   0.661  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.027   0.458   1.460  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.509  -0.987   2.336  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.441  -1.158   1.054  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.659   0.372   2.069  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.449   1.709   0.030  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.069   0.387  -1.013  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.310   0.753  -1.160  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.231  -0.914  -0.762  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.937   1.275   1.069  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.205  -0.148   1.810  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.631  -1.670   0.466  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.459  -0.724   1.766  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.496  -0.211  -1.286  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.810  -0.881  -0.336  1.00  0.00           H  
HETATM   48  H26 UNL     1      -5.646  -0.468  -1.623  1.00  0.00           H  
HETATM   49  H27 UNL     1      -7.825  -1.651  -1.762  1.00  0.00           H  
HETATM   50  H28 UNL     1      -9.580  -1.303  -0.016  1.00  0.00           H  
HETATM   51  H29 UNL     1      -9.128   0.132   1.877  1.00  0.00           H  
HETATM   52  H30 UNL     1      -6.952   1.256   2.080  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   18   18   22
CONECT   18   19   48
CONECT   19   20   20   49
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   52
END

HMDB0251568
     RDKit          3D
Dodecyl benzenesulfonate
 52 52  0  0  0  0  0  0  0  0999 V2000
    8.2497    0.1320   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    0.1471   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -0.5165   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.6414   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.3801    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -0.4669    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.1474    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.6282   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.1075   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.1593    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -0.6182    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -0.2168   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.1099    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    1.4515    0.5025 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6015    1.3614    2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    2.9222    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    0.4762    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -0.3348   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   -0.9642   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6207   -0.8481    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295   -0.0248    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468    0.6096    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.1333   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704   -0.4654   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   -0.3732   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181   -0.3410   -2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1877   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.5663   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.0446    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -1.1236   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.4531   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.8802   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -2.1232    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    0.4579    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9872    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -1.1576    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    0.3719    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    1.7092    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    0.3874   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.7530   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.9141   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    1.2748    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.1483    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.6699    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -0.7235    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.2115   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.8808   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.4676   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245   -1.6515   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5799   -1.3031   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    0.1322    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    1.2561    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecyl benzenesulfonic acid	Generator
Dodecyl benzenesulphonate	Generator
Dodecyl benzenesulphonic acid	Generator

Chemical Formula

C₁₈H₃₀O₃S

Average Molecular Weight

326.5

Monoisotopic Molecular Weight

326.191566

IUPAC Name

dodecyl benzenesulfonate

Traditional Name

dodecyl benzenesulfonate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3

InChI Key

YRIUSKIDOIARQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonate esters

Alternative Parents

Substituents

Benzenesulfonate ester
Benzenesulfonyl group
Arylsulfonic acid or derivatives
Organosulfonic acid ester
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.38	ALOGPS
logP	6.41	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	91.84 m³·mol⁻¹	ChemAxon
Polarizability	39.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.864	30932474
DeepCCS	[M-H]-	185.314	30932474
DeepCCS	[M-2H]-	218.523	30932474
DeepCCS	[M+Na]+	194.207	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecyl benzenesulfonate	CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1	3438.7	Standard polar	33892256
Dodecyl benzenesulfonate	CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1	2426.8	Standard non polar	33892256
Dodecyl benzenesulfonate	CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1	2478.3	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 - Dodecyl benzenesulfonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-8940000000-6ec8d52b7ec04b628650	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl benzenesulfonate 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 - Dodecyl benzenesulfonate 10V, Positive-QTOF	splash10-004i-0419000000-91527874318f9dabab06	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 20V, Positive-QTOF	splash10-014i-2900000000-3584ac9c6515f7563e1e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 40V, Positive-QTOF	splash10-052f-9500000000-5c2756ad2a8a676e44a3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 10V, Negative-QTOF	splash10-004i-0209000000-9752da1802a2c52a9300	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 20V, Negative-QTOF	splash10-056r-0903000000-d8cc988c9377eaf021ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 40V, Negative-QTOF	splash10-004l-7900000000-03dee2691f29f5528624	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 10V, Positive-QTOF	splash10-004i-0209000000-c3568590222121f88532	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 20V, Positive-QTOF	splash10-0a6r-9701000000-e8466d3bb4fa59019317	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 40V, Positive-QTOF	splash10-056u-9000000000-162fb84f1e0336e8c385	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 10V, Negative-QTOF	splash10-004i-0009000000-f1724605cc5142423d08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 20V, Negative-QTOF	splash10-056r-0609000000-6d7cafd85a6c78460d08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl benzenesulfonate 40V, Negative-QTOF	splash10-0a4i-1900000000-39c9409e4cca6117afd5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

15111

KEGG Compound ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dodecyl benzenesulfonate (HMDB0251568)

MOL for HMDB0251568 (Dodecyl benzenesulfonate)

3D MOL for HMDB0251568 (Dodecyl benzenesulfonate)

3D SDF for HMDB0251568 (Dodecyl benzenesulfonate)

3D-SDF for HMDB0251568 (Dodecyl benzenesulfonate)

PDB for HMDB0251568 (Dodecyl benzenesulfonate)

3D PDB for HMDB0251568 (Dodecyl benzenesulfonate)

SMILES for HMDB0251568 (Dodecyl benzenesulfonate)

INCHI for HMDB0251568 (Dodecyl benzenesulfonate)

Structure for HMDB0251568 (Dodecyl benzenesulfonate)

3D Structure for HMDB0251568 (Dodecyl benzenesulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra