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Showing metabocard for Endrin (HMDB0031211)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:38 UTC
Update Date2022-03-07 02:52:52 UTC
HMDB IDHMDB0031211
Secondary Accession Numbers
  • HMDB31211
Metabolite Identification
Common NameEndrin
DescriptionEndrin 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 a significant number of articles have been published on Endrin.
Structure
Data?1563862096
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031211 (Endrin)


  Mrv0541 09061400432D          

 19 23  0  0  0  0            999 V2000
    2.4277    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -0.1479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.3937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.0141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.1235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031211 (Endrin)

HMDB0253129
     RDKit          3D
Hexadrin
 27 31  0  0  0  0  0  0  0  0999 V2000
    1.9206    1.8552    2.5628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    0.8152    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.5033    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -1.5859    2.4540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -0.9695   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -2.4805   -0.6650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.7479   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -1.2372    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.1460    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.0075    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    0.5257   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -0.2035   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -0.9974   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    0.7818   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.2659   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.9029   -0.5534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    0.2387   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    0.2906   -2.6544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.3905   -0.6335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -1.0882   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -2.2297    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -0.2629    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.0808    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.9722    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    0.9564   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.6270   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.1571   -1.5830 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
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 15  2  1  0
 17  5  1  0
 14  7  1  0
 13  8  1  0
 13 11  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
M  END
Download

3D SDF for HMDB0031211 (Endrin)


  Mrv0541 09061400432D          

 19 23  0  0  0  0            999 V2000
    2.4277    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -0.1479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.3937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.0141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.1235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031211

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

> <INCHI_KEY>
DFBKLUNHFCTMDC-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl6O

> <MOLECULAR_WEIGHT>
380.909

> <EXACT_MASS>
377.87063112

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.56235804574454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.9471772736666666

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206797485154136

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
78.0071

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endrin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031211 (Endrin)

HMDB0253129
     RDKit          3D
Hexadrin
 27 31  0  0  0  0  0  0  0  0999 V2000
    1.9206    1.8552    2.5628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    0.8152    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.5033    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -1.5859    2.4540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -0.9695   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -2.4805   -0.6650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.7479   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -1.2372    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.1460    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.0075    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    0.5257   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -0.2035   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -0.9974   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    0.7818   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.2659   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.9029   -0.5534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    0.2387   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    0.2906   -2.6544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.3905   -0.6335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -1.0882   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -2.2297    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -0.2629    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.0808    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.9722    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    0.9564   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.6270   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.1571   -1.5830 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
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 15  2  1  0
 17  5  1  0
 14  7  1  0
 13  8  1  0
 13 11  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
M  END
Download

PDB for HMDB0031211 (Endrin)

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       4.532   1.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.917   2.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.917  -0.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.639   2.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.793   0.472   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.250   2.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.250   0.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.916   2.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.916   0.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.249   2.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.249  -0.241   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.864   1.299   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -0.488   2.877   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -0.494  -0.276   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       2.210   4.468   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       2.185  -1.893   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       3.416   1.563   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       3.201  -0.230   0.000  0.00  0.00          Cl+0
HETATM   19  O   UNK     0       7.584   1.299   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    6                                                  
CONECT    3    1    5    7                                                  
CONECT    4    2    5   10                                                  
CONECT    5    3    4   11                                                  
CONECT    6    2    7   19                                                  
CONECT    7    3    6   19                                                  
CONECT    8    9   10   13                                                  
CONECT    9    8   11   14                                                  
CONECT   10    4    8   12   15                                             
CONECT   11    5    9   12   16                                             
CONECT   12   10   11   17   18                                             
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   12                                                            
CONECT   19    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   46    0
END
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3D PDB for HMDB0031211 (Endrin)

COMPND    HMDB0251229
HETATM    1 CL1  UNL     1       2.379   2.572   1.155  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.855   1.055   0.448  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.876  -0.134   1.092  1.00  0.00           C  
HETATM    4 CL2  UNL     1       2.408  -0.416   2.751  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.362  -1.168   0.134  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.890  -2.776   0.464  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.071  -0.985  -0.192  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.019  -0.801   0.931  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.975   0.671   1.294  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.075   1.169  -0.149  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.449   0.552  -0.462  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.297   0.201   0.547  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.406  -0.796   0.253  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.105   0.371  -0.920  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.314   0.806  -0.928  1.00  0.00           C  
HETATM   16 CL4  UNL     1       1.764   1.982  -2.103  1.00  0.00          CL  
HETATM   17  C12 UNL     1       1.975  -0.576  -1.159  1.00  0.00           C  
HETATM   18 CL5  UNL     1       1.324  -1.349  -2.592  1.00  0.00          CL  
HETATM   19 CL6  UNL     1       3.710  -0.497  -1.093  1.00  0.00          CL  
HETATM   20  H1  UNL     1      -0.370  -1.782  -0.899  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.957  -1.477   1.758  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.942   0.968   1.785  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.154   1.017   1.861  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.054   2.236  -0.246  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.846   0.627  -1.466  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.712  -1.700  -0.291  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.423   0.231  -1.974  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   15
CONECT    3    4    5
CONECT    5    6    7   17
CONECT    7    8   14   20
CONECT    8    9   13   21
CONECT    9   10   22   23
CONECT   10   11   14   24
CONECT   11   12   13   25
CONECT   12   13
CONECT   13   26
CONECT   14   15   27
CONECT   15   16   17
CONECT   17   18   19
END
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SMILES for HMDB0031211 (Endrin)

ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
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INCHI for HMDB0031211 (Endrin)

InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-Dimethanonaph[2,3-b]oxirene, 9ciHMDB
Compd. 269HMDB
Compound 269HMDB
EN 57HMDB
EndrexHMDB
EndricolHMDB
Endrin 20 ecHMDB
Endrin and metabolitesHMDB
Endrin isomerHMDB
Endrin mixtureHMDB
EndrineHMDB
ent 17251HMDB
Experimental insecticide 269HMDB
hexachloroepoxyoctahydro-endo, endo-DimethanonaphthaleneHMDB
hexachloroepoxyoctahydro-endo,endo-DimethanonaphthaleneHMDB
hexachloroepoxyoctahydro-endo,endo-DimethanonapthaleneHMDB
HexadrinHMDB, MeSH
Latka 269HMDB
MendrinHMDB
NendrinHMDB
OktanexHMDB
OMS 197HMDB
SD 3419 IlloxolHMDB
StardrinHMDB
Stardrin 20HMDB
EndrinMeSH, HMDB
Chemical FormulaC12H8Cl6O
Average Molecular Weight380.909
Monoisotopic Molecular Weight377.87063112
IUPAC Name3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene
Traditional Nameendrin
CAS Registry Number72-20-8
SMILES
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
InChI Identifier
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
InChI KeyDFBKLUNHFCTMDC-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
  • Monoterpenoid
  • Norbornane monoterpenoid
  • Oxepane
  • Oxane
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Vinyl chloride
  • Vinyl halide
  • Organoheterocyclic compound
  • Haloalkene
  • Chloroalkene
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alkyl chloride
  • Alkyl halide
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point226 - 230 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00025 mg/mL at 25 °CNot Available
LogP5.20Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0002 g/LALOGPS
logP4.98ALOGPS
logP3.95ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity78.01 m³·mol⁻¹ChemAxon
Polarizability31.56 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-209.57430932474
DeepCCS[M+Na]+184.80130932474
AllCCS[M+H]+166.932859911
AllCCS[M+H-H2O]+164.232859911
AllCCS[M+NH4]+169.332859911
AllCCS[M+Na]+170.032859911
AllCCS[M-H]-168.232859911
AllCCS[M+Na-2H]-167.832859911
AllCCS[M+HCOO]-167.632859911

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, 2022.4.96 minutes32390414
Predicted by Siyang on May 30, 202219.3021 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.12 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EndrinClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl3006.8Standard polar33892256
EndrinClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl2092.2Standard non polar33892256
EndrinClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl2106.1Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003234
KNApSAcK IDC00000723
Chemspider ID2940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEndrin
METLIN IDNot Available
PubChem CompoundNot Available
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. 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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.