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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:22 UTC

Update Date

2021-09-26 23:00:03 UTC

HMDB ID

HMDB0249301

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid

Description

2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid 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

HMDB0249301
     RDKit          3D
2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid
 48 48  0  0  0  0  0  0  0  0999 V2000
    7.6686   -1.4030    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -1.4423   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.6319   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -1.2830    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -1.2171    2.5627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -2.6031    1.2738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    0.0074    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    0.1142   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4477   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.6526   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    0.6157   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    0.5880   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -0.4651   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.5153    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.7507    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.2309    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.3543    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073    0.4925    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.2749    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6800   -1.2080   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -2.2448   -0.5223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760   -1.3692   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.5742   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.3241   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1904    0.0319    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6515    1.5311    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    2.2415   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    1.6750   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    2.6466   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.8810   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -0.3915   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.4685    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    1.5747    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.4353   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.2743   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -1.4154    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.6839    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    1.5685    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.7059    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    1.4444   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    2.2589    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471    1.2367    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -0.1743    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -2.1232   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.7362   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
M  END


  Mrv1652309112105482D          

 23 23  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.8250    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
    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
    2.1434   -0.4125    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
    3.5724   -0.4125    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249301

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(Cl)(Cl)CCCCCCCCCCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25Cl3O2/c19-16-12-10-15(11-13-16)9-7-5-3-1-2-4-6-8-14-18(20,21)17(22)23/h10-13H,1-9,14H2,(H,22,23)

> <INCHI_KEY>
GPCJDSXBRMKASP-UHFFFAOYSA-N

> <FORMULA>
C18H25Cl3O2

> <MOLECULAR_WEIGHT>
379.75

> <EXACT_MASS>
378.0920131

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.21253365954296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid

> <ALOGPS_LOGP>
7.03

> <JCHEM_LOGP>
7.910979281666668

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7655364756743688

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.40059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249301
     RDKit          3D
2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid
 48 48  0  0  0  0  0  0  0  0999 V2000
    7.6686   -1.4030    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -1.4423   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.6319   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -1.2830    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -1.2171    2.5627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -2.6031    1.2738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    0.0074    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    0.1142   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4477   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.6526   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    0.6157   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    0.5880   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -0.4651   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.5153    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.7507    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.2309    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.3543    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073    0.4925    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.2749    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6800   -1.2080   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -2.2448   -0.5223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760   -1.3692   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.5742   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.3241   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.8600    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    0.0319    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.6810   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    0.0923   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.5311    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    2.2415   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    1.6750   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    2.6466   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.8810   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -0.3915   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.4685    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    1.5747    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.4353   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.2743   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -1.4154    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.6839    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    1.5685    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.7059    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    1.4444   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    2.2589    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471    1.2367    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -0.1743    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -2.1232   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.7362   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 13 14  1  0
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 17 18  2  0
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 22 23  2  0
 23 17  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
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  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
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 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   21 Cl   UNK     0      18.108   0.564   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0      16.568  -2.104   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21   22                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23    3                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0249301
HETATM    1  O1  UNL     1       7.669  -1.403   0.050  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.398  -1.442  -0.100  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.906  -1.632  -1.365  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.562  -1.283   1.082  1.00  0.00           C  
HETATM    5 CL1  UNL     1       6.580  -1.217   2.563  1.00  0.00          CL  
HETATM    6 CL2  UNL     1       4.385  -2.603   1.274  1.00  0.00          CL  
HETATM    7  C3  UNL     1       4.788   0.007   1.044  1.00  0.00           C  
HETATM    8  C4  UNL     1       3.868   0.114  -0.133  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.147   1.448  -0.032  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.196   1.653  -1.173  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.126   0.616  -1.265  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.278   0.588  -0.008  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.806  -0.465  -0.105  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.656  -0.515   1.137  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.366   0.751   1.436  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.349   1.231   0.428  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.488   0.354   0.166  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.607   0.492   0.953  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.742  -0.275   0.792  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.680  -1.208  -0.230  1.00  0.00           C  
HETATM   21 CL3  UNL     1      -8.082  -2.245  -0.522  1.00  0.00          CL  
HETATM   22  C17 UNL     1      -5.576  -1.369  -1.033  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.472  -0.574  -0.825  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.183  -2.324  -1.496  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.524   0.860   1.045  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.190   0.032   2.000  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.109  -0.681  -0.094  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.441   0.092  -1.089  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.652   1.531   0.951  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.926   2.242  -0.108  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.770   1.675  -2.117  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.719   2.647  -1.028  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.461   0.881  -2.105  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.553  -0.391  -1.426  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.911   0.468   0.894  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.221   1.575   0.074  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.287  -1.435  -0.237  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.380  -0.274  -1.028  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.304  -1.415   1.167  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.931  -0.684   1.989  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.596   1.568   1.544  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.815   0.706   2.475  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.830   1.444  -0.548  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.672   2.259   0.772  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.647   1.237   1.763  1.00  0.00           H  
HETATM   46  H23 UNL     1      -7.629  -0.174   1.406  1.00  0.00           H  
HETATM   47  H24 UNL     1      -5.581  -2.123  -1.827  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.623  -0.736  -1.490  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5    6    7
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   18   23
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   22
CONECT   22   23   23   47
CONECT   23   48
END

HMDB0249301
     RDKit          3D
2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid
 48 48  0  0  0  0  0  0  0  0999 V2000
    7.6686   -1.4030    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -1.4423   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.6319   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -1.2830    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -1.2171    2.5627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -2.6031    1.2738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    0.0074    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    0.1142   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4477   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.6526   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    0.6157   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    0.5880   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -0.4651   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.5153    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.7507    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.2309    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    0.3543    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073    0.4925    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.2749    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6800   -1.2080   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -2.2448   -0.5223 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760   -1.3692   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.5742   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.3241   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.8600    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    0.0319    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.6810   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    0.0923   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.5311    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    2.2415   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    1.6750   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    2.6466   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.8810   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -0.3915   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.4685    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    1.5747    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.4353   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.2743   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -1.4154    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.6839    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    1.5685    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.7059    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    1.4444   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    2.2589    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471    1.2367    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -0.1743    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -2.1232   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.7362   -1.4901 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  1  0
  4  6  1  0
  4  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Dichloro-12-(4-chlorophenyl)dodecanoate	Generator
2,2-Dichloro-12-(p-chlorophenyl)-dodecanoic acid	HMDB

Chemical Formula

C₁₈H₂₅Cl₃O₂

Average Molecular Weight

379.75

Monoisotopic Molecular Weight

378.0920131

IUPAC Name

2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid

Traditional Name

2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(Cl)(Cl)CCCCCCCCCCC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H25Cl3O2/c19-16-12-10-15(11-13-16)9-7-5-3-1-2-4-6-8-14-18(20,21)17(22)23/h10-13H,1-9,14H2,(H,22,23)

InChI Key

GPCJDSXBRMKASP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Chlorobenzene
Halobenzene
Halogenated fatty acid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organohalogen compound
Organochloride
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	7.03	ALOGPS
logP	7.91	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	98.4 m³·mol⁻¹	ChemAxon
Polarizability	41.21 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]+	187.794	30932474
DeepCCS	[M-H]-	185.436	30932474
DeepCCS	[M-2H]-	218.322	30932474
DeepCCS	[M+Na]+	193.887	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	25.3763 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3523.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	916.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	330.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	565.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	611.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1188.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1189.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	280.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2491.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	887.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2226.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	904.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	666.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	862.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	642.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid	OC(=O)C(Cl)(Cl)CCCCCCCCCCC1=CC=C(Cl)C=C1	3672.0	Standard polar	33892256
2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid	OC(=O)C(Cl)(Cl)CCCCCCCCCCC1=CC=C(Cl)C=C1	2661.4	Standard non polar	33892256
2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid	OC(=O)C(Cl)(Cl)CCCCCCCCCCC1=CC=C(Cl)C=C1	2690.3	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 - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-2971000000-0b8704d9e42d2c530529	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid 10V, Positive-QTOF	splash10-004i-0009000000-2f4a4c4c3c435e28b0bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid 20V, Positive-QTOF	splash10-004i-3945000000-28000433bfb24bdf4741	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid 40V, Positive-QTOF	splash10-004i-1900000000-e216534fec22d6d9a62b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid 10V, Negative-QTOF	splash10-004i-0009000000-5b55102fb6bf47922f52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid 20V, Negative-QTOF	splash10-004i-1109000000-a47d1712dca777c99e66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid 40V, Negative-QTOF	splash10-001i-9200000000-3de3c0a3a678e7730604	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

8105362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9929731

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 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid (HMDB0249301)

MOL for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D MOL for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D SDF for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D-SDF for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

PDB for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D PDB for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

SMILES for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

INCHI for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

Structure for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D Structure for HMDB0249301 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra