Hmdb loader

Showing metabocard for Dihydroisodrin (HMDB0251318)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:39:17 UTC
Update Date2021-09-26 23:03:16 UTC
HMDB IDHMDB0251318
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroisodrin
DescriptionDihydroisodrin 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251318 (Dihydroisodrin)

  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
Download

3D MOL for HMDB0251318 (Dihydroisodrin)

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
Download

3D SDF for HMDB0251318 (Dihydroisodrin)

  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

$$$$
Download

3D-SDF for HMDB0251318 (Dihydroisodrin)

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
Download

PDB for HMDB0251318 (Dihydroisodrin)

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
Download

3D PDB for HMDB0251318 (Dihydroisodrin)

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
Download

SMILES for HMDB0251318 (Dihydroisodrin)

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

INCHI for HMDB0251318 (Dihydroisodrin)

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Dihydroisodrin, (1alpha,4alpha,4abeta,5alpha,8alpha,8abeta)-isomerHMDB
Chemical FormulaC12H10Cl6
Average Molecular Weight366.91
Monoisotopic Molecular Weight363.8913665
IUPAC Name3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodec-4-ene
Traditional Name3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodec-4-ene
CAS Registry NumberNot 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 KeyHNSZJJAOLVQMQU-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
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP6.39ALOGPS
logP5.09ChemAxon
logS-7.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity78.64 m³·mol⁻¹ChemAxon
Polarizability31.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID88163
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97680
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]