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Showing metabocard for Mirex (HMDB0059573)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-10-25 14:44:47 UTC
Update Date2022-03-07 03:17:33 UTC
HMDB IDHMDB0059573
Secondary Accession Numbers
  • HMDB59573
Metabolite Identification
Common NameMirex
DescriptionMirex is a chlorinated hydrocarbon that was commercialized as an insecticide and later banned because of its impact on the environment. This white crystalline odorless solid is a derivative of cyclopentadiene. It was popularized to control fire ants but by virtue of its chemical robustness and lipophilicity it was recognized as a bioaccumulative pollutant. Ironically, the spread of the red imported fire ant was actually encouraged by the use of Mirex, which also kills native ants that are highly competitive with the fire ants. The United States Environmental Protection Agency prohibited its use in 1976.
Structure
Data?1563865952
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059573 (Mirex)


  Mrv0541 09051417112D          

 22 26  0  0  0  0            999 V2000
    1.6338   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.3964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -0.2074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -0.9977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -1.1966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.5286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.8651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.8900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    1.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.9173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059573 (Mirex)

HMDB0059573
     RDKit          3D
Mirex
 22 26  0  0  0  0  0  0  0  0999 V2000
   -2.9702   -0.6922   -0.9736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.0550    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    0.7111    1.6039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.9405    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -2.3277    1.6506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.1149    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.0734    2.9890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -0.9929    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.3962    1.1427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.0455   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -0.9386   -1.7387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.6333    0.6287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.9584   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    2.3424   -1.6505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.1707    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.6516    1.3742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    1.0557   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    2.4698   -1.0458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.1412   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.1116   -2.9000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.1452   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -2.6337   -1.3161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 17  2  1  0
 21  4  1  0
 15  6  1  0
 21  8  1  0
 19 13  1  0
M  END
Download

3D SDF for HMDB0059573 (Mirex)


  Mrv0541 09051417112D          

 22 26  0  0  0  0            999 V2000
    1.6338   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.3964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -0.2074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -0.9977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -1.1966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.5286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.8651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.8900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    1.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.9173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059573

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

> <INCHI_KEY>
GVYLCNUFSHDAAW-UHFFFAOYSA-N

> <FORMULA>
C10Cl12

> <MOLECULAR_WEIGHT>
545.543

> <EXACT_MASS>
539.626232484

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41149637207154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decane

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.633099401999999

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
92.35879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirex

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059573 (Mirex)

HMDB0059573
     RDKit          3D
Mirex
 22 26  0  0  0  0  0  0  0  0999 V2000
   -2.9702   -0.6922   -0.9736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.0550    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    0.7111    1.6039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.9405    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -2.3277    1.6506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.1149    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.0734    2.9890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -0.9929    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.3962    1.1427 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.0455   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -0.9386   -1.7387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.6333    0.6287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.9584   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    2.3424   -1.6505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.1707    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.6516    1.3742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    1.0557   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    2.4698   -1.0458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.1412   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.1116   -2.9000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.1452   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -2.6337   -1.3161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 17  2  1  0
 21  4  1  0
 15  6  1  0
 21  8  1  0
 19 13  1  0
M  END
Download

PDB for HMDB0059573 (Mirex)

HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       3.050  -0.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.286  -0.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.479   0.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.641   0.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.272  -1.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.548   1.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.947  -1.191   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.186   1.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.154  -2.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.314   2.293   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       2.565  -1.652   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -0.168  -0.740   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       5.850  -0.387   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.067   1.996   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       5.636  -1.862   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       4.593   2.471   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       0.813  -2.234   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -0.336   0.987   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0       3.976  -3.482   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0       2.411  -3.528   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0       3.027   3.658   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       1.467   3.579   0.000  0.00  0.00          Cl+0
CONECT    1    2    5    6   11                                             
CONECT    2    1    7    8   12                                             
CONECT    3    4    5    6   13                                             
CONECT    4    3    7    8   14                                             
CONECT    5    1    3    9   15                                             
CONECT    6    1    3   10   16                                             
CONECT    7    2    4    9   17                                             
CONECT    8    2    4   10   18                                             
CONECT    9    5    7   19   20                                             
CONECT   10    6    8   21   22                                             
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   10                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END
Download

3D PDB for HMDB0059573 (Mirex)

COMPND    HMDB0059573
HETATM    1 CL1  UNL     1      -2.970  -0.692  -0.974  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.982   0.055   0.317  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -2.970   0.711   1.604  1.00  0.00          CL  
HETATM    4  C2  UNL     1      -0.956  -0.941   0.781  1.00  0.00           C  
HETATM    5 CL3  UNL     1      -1.445  -2.328   1.651  1.00  0.00          CL  
HETATM    6  C3  UNL     1       0.201  -0.115   1.291  1.00  0.00           C  
HETATM    7 CL4  UNL     1       0.485  -0.073   2.989  1.00  0.00          CL  
HETATM    8  C4  UNL     1       1.095  -0.993   0.443  1.00  0.00           C  
HETATM    9 CL5  UNL     1       1.785  -2.396   1.143  1.00  0.00          CL  
HETATM   10  C5  UNL     1       1.968  -0.046  -0.335  1.00  0.00           C  
HETATM   11 CL6  UNL     1       2.623  -0.939  -1.739  1.00  0.00          CL  
HETATM   12 CL7  UNL     1       3.276   0.633   0.629  1.00  0.00          CL  
HETATM   13  C6  UNL     1       0.950   0.958  -0.759  1.00  0.00           C  
HETATM   14 CL8  UNL     1       1.415   2.342  -1.650  1.00  0.00          CL  
HETATM   15  C7  UNL     1       0.152   1.171   0.530  1.00  0.00           C  
HETATM   16 CL9  UNL     1       0.417   2.652   1.374  1.00  0.00          CL  
HETATM   17  C8  UNL     1      -1.081   1.056  -0.333  1.00  0.00           C  
HETATM   18 CL10 UNL     1      -1.737   2.470  -1.046  1.00  0.00          CL  
HETATM   19  C9  UNL     1      -0.228   0.141  -1.225  1.00  0.00           C  
HETATM   20 CL11 UNL     1      -0.605   0.112  -2.900  1.00  0.00          CL  
HETATM   21  C10 UNL     1      -0.099  -1.145  -0.475  1.00  0.00           C  
HETATM   22 CL12 UNL     1      -0.292  -2.634  -1.316  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4   17
CONECT    4    5    6   21
CONECT    6    7    8   15
CONECT    8    9   10   21
CONECT   10   11   12   13
CONECT   13   14   15   19
CONECT   15   16   17
CONECT   17   18   19
CONECT   19   20   21
CONECT   21   22
END
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SMILES for HMDB0059573 (Mirex)

ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl
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INCHI for HMDB0059573 (Mirex)

InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4,5,5,6,7,8,9,10,10-Dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decaneChEBI
CG-1283ChEBI
DechloraneChEBI
Dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[CD]pentaleneChEBI
PerchlorodihomocubaneChEBI
Perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decaneChEBI
PerchloropentacyclodecaneChEBI
Chemical FormulaC10Cl12
Average Molecular Weight545.543
Monoisotopic Molecular Weight539.626232484
IUPAC Namedodecachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decane
Traditional Namemirex
CAS Registry NumberNot Available
SMILES
ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl
InChI Identifier
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
InChI KeyGVYLCNUFSHDAAW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonoterpenoids
Alternative Parents
Substituents
  • Norbornane monoterpenoid
  • Monoterpenoid
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Indirect biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00022 g/LALOGPS
logP6.61ALOGPS
logP7.63ChemAxon
logS-6.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity92.36 m³·mol⁻¹ChemAxon
Polarizability39.41 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-221.28630932474
DeepCCS[M+Na]+196.48930932474
AllCCS[M+H]+167.232859911
AllCCS[M+H-H2O]+165.832859911
AllCCS[M+NH4]+168.532859911
AllCCS[M+Na]+168.932859911
AllCCS[M-H]-149.532859911
AllCCS[M+Na-2H]-148.832859911
AllCCS[M+HCOO]-148.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.01 minutes32390414
Predicted by Siyang on May 30, 202224.707 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.33 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3147.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1169.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid445.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid894.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid601.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1272.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1073.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)891.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2352.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid912.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2759.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid983.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid626.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1339.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA763.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water390.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MirexClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl3368.3Standard polar33892256
MirexClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl2551.5Standard non polar33892256
MirexClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl2530.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mirex GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-0000090000-3558aeafbee19bed3d182017-09-20Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-0191000000-15214d51523ee39f2af22014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 10V, Positive-QTOFsplash10-0006-0000090000-fa7b7b7c7b445363fb852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 20V, Positive-QTOFsplash10-0006-0000090000-fa7b7b7c7b445363fb852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 40V, Positive-QTOFsplash10-0006-0000090000-fa7b7b7c7b445363fb852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 10V, Negative-QTOFsplash10-000i-0000090000-1eb028a3dd3ed0f976022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 20V, Negative-QTOFsplash10-000i-0000090000-1eb028a3dd3ed0f976022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 40V, Negative-QTOFsplash10-000i-0000090000-1eb028a3dd3ed0f976022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 10V, Positive-QTOFsplash10-0006-0000090000-717ca6e697afa5fefef62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 20V, Positive-QTOFsplash10-0006-0000090000-717ca6e697afa5fefef62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mirex 40V, Positive-QTOFsplash10-0006-0000090000-717ca6e697afa5fefef62021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00004 (0.00002-0.00004) uMAdult (>18 years old)BothNormal
    • Report on Human B...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16054
KEGG Compound IDC14184
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMirex
METLIN IDNot Available
PubChem Compound16945
PDB IDNot Available
ChEBI ID34852
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.