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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:39:17 UTC

Update Date

2021-09-26 23:03:16 UTC

HMDB ID

HMDB0251318

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroisodrin

Description

Dihydroisodrin belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review very few articles have been published on Dihydroisodrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroisodrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroisodrin 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

HMDB0251318
     RDKit          3D
Dihydroisodrin
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.2651   -0.3631    2.3822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1902    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.7990   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1019   -0.0800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.5399   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.4314   -2.4714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.7877   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.0198   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    1.1884    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2245    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -1.0163    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.3317   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.4980    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.1786    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -2.7798    0.9192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.9326   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.1342   -1.0999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.9577   -2.2747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.6293    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.8018   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    1.5740    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    1.8262    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.2799    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.5678    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.0736    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.7320   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -0.1875   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -0.2522    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 14  2  1  0
 16  5  1  0
 13  7  1  0
 12  8  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
M  END


  Mrv1652309112110392D          

 18 21  0  0  0  0            999 V2000
    3.2247    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -0.3138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    1.6032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -1.0737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.2104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    1.4584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    2.3223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251318

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CCC(C4)C3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h4-7H,1-3H2

> <INCHI_KEY>
HNSZJJAOLVQMQU-UHFFFAOYSA-N

> <FORMULA>
C12H10Cl6

> <MOLECULAR_WEIGHT>
366.91

> <EXACT_MASS>
363.8913665

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
31.695179368312914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodec-4-ene

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
5.091188375333333

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
78.64019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodec-4-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251318
     RDKit          3D
Dihydroisodrin
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.2651   -0.3631    2.3822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1902    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.7990   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1019   -0.0800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.5399   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.4314   -2.4714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.7877   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.0198   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    1.1884    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2245    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -1.0163    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.3317   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.4980    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.1786    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -2.7798    0.9192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.9326   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.1342   -1.0999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.9577   -2.2747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.6293    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.8018   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    1.5740    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    1.8262    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.2799    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.5678    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.0736    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.7320   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -0.1875   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -0.2522    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 14  2  1  0
 16  5  1  0
 13  7  1  0
 12  8  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  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       6.019   0.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.019   1.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.686   2.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.071   1.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.686  -0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.142   0.452   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.142   1.992   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.018   2.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.685   1.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.685   0.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.018  -0.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.403   1.165   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       3.163  -0.586   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.139   2.993   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       1.757  -2.004   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -0.718  -0.393   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -0.719   2.722   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       1.772   4.335   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   12   18                                             
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    6   12   15                                             
CONECT   12   11    8   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16   10                                                            
CONECT   17    9                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0251318
HETATM    1 CL1  UNL     1       3.265  -0.363   2.382  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.391  -0.190   0.879  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.517   0.799  -0.007  1.00  0.00           C  
HETATM    4 CL2  UNL     1       3.637   2.102  -0.080  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.398   0.540  -1.016  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.565   1.431  -2.471  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.221   0.788  -0.174  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.124   1.020  -0.688  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.997   1.188   0.586  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.208  -0.224   1.128  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.228  -1.016   0.212  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.691  -0.332  -1.050  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.066  -0.498   0.644  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.342  -1.179   0.371  1.00  0.00           C  
HETATM   15 CL4  UNL     1       1.561  -2.780   0.919  1.00  0.00          CL  
HETATM   16  C12 UNL     1       1.709  -0.933  -1.099  1.00  0.00           C  
HETATM   17 CL5  UNL     1       3.520  -1.134  -1.100  1.00  0.00          CL  
HETATM   18 CL6  UNL     1       1.157  -1.958  -2.275  1.00  0.00          CL  
HETATM   19  H1  UNL     1       0.379   1.629   0.578  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.294   1.802  -1.404  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.969   1.574   0.258  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.480   1.826   1.318  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.878  -0.280   2.167  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.243  -0.568   0.949  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.412  -2.074   0.256  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.486  -0.732  -1.995  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.820  -0.188  -1.040  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.103  -0.252   1.753  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    5    6    7   16
CONECT    7    8   13   19
CONECT    8    9   12   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   13   25
CONECT   12   26   27
CONECT   13   14   28
CONECT   14   15   16
CONECT   16   17   18
END

HMDB0251318
     RDKit          3D
Dihydroisodrin
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.2651   -0.3631    2.3822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1902    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.7990   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1019   -0.0800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.5399   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.4314   -2.4714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.7877   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.0198   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    1.1884    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.2245    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -1.0163    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.3317   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.4980    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.1786    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -2.7798    0.9192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.9326   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.1342   -1.0999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.9577   -2.2747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.6293    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.8018   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    1.5740    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    1.8262    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.2799    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.5678    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.0736    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.7320   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -0.1875   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -0.2522    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 14  2  1  0
 16  5  1  0
 13  7  1  0
 12  8  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydroisodrin, (1alpha,4alpha,4abeta,5alpha,8alpha,8abeta)-isomer	HMDB

Chemical Formula

C₁₂H₁₀Cl₆

Average Molecular Weight

366.91

Monoisotopic Molecular Weight

363.8913665

IUPAC Name

3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodec-4-ene

Traditional Name

3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodec-4-ene

CAS Registry Number

Not Available

SMILES

ClC1=C(Cl)C2(Cl)C3C4CCC(C4)C3C1(Cl)C2(Cl)Cl

InChI Identifier

InChI=1S/C12H10Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h4-7H,1-3H2

InChI Key

HNSZJJAOLVQMQU-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Norbornane monoterpenoid
Monoterpenoid
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.39	ALOGPS
logP	5.09	ChemAxon
logS	-7.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	78.64 m³·mol⁻¹	ChemAxon
Polarizability	31.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.831	30932474
DeepCCS	[M-H]-	172.473	30932474
DeepCCS	[M-2H]-	205.513	30932474
DeepCCS	[M+Na]+	180.924	30932474
AllCCS	[M+H]+	164.6	32859911
AllCCS	[M+H-H2O]+	161.8	32859911
AllCCS	[M+NH4]+	167.1	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	165.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	21.4388 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2922.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	898.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	343.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	630.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	521.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	985.1 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	996.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	551.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1917.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	684.0 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	2050.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	739.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	700.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	884.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	668.2 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	149.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisodrin	ClC1=C(Cl)C2(Cl)C3C4CCC(C4)C3C1(Cl)C2(Cl)Cl	2533.0	Standard polar	33892256
Dihydroisodrin	ClC1=C(Cl)C2(Cl)C3C4CCC(C4)C3C1(Cl)C2(Cl)Cl	2003.0	Standard non polar	33892256
Dihydroisodrin	ClC1=C(Cl)C2(Cl)C3C4CCC(C4)C3C1(Cl)C2(Cl)Cl	1976.9	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 - Dihydroisodrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9021000000-c04a1a04e5d84a56c0ff	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisodrin 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 - Dihydroisodrin 10V, Positive-QTOF	splash10-03di-0009000000-644b73ba790d68f746b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisodrin 20V, Positive-QTOF	splash10-03di-0009000000-644b73ba790d68f746b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisodrin 40V, Positive-QTOF	splash10-03di-2009000000-e2c7f75c1c4e9a08c971	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisodrin 10V, Negative-QTOF	splash10-03di-0009000000-64986aeb0dc193d3e9f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisodrin 20V, Negative-QTOF	splash10-03di-0009000000-64986aeb0dc193d3e9f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisodrin 40V, Negative-QTOF	splash10-03di-2009000000-426092272792af41e8b9	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

88163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97680

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 Dihydroisodrin (HMDB0251318)

MOL for HMDB0251318 (Dihydroisodrin)

3D MOL for HMDB0251318 (Dihydroisodrin)

3D SDF for HMDB0251318 (Dihydroisodrin)

3D-SDF for HMDB0251318 (Dihydroisodrin)

PDB for HMDB0251318 (Dihydroisodrin)

3D PDB for HMDB0251318 (Dihydroisodrin)

SMILES for HMDB0251318 (Dihydroisodrin)

INCHI for HMDB0251318 (Dihydroisodrin)

Structure for HMDB0251318 (Dihydroisodrin)

3D Structure for HMDB0251318 (Dihydroisodrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra