Hmdb loader

Showing metabocard for Oxychlordane (HMDB0059571)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-10-25 14:44:47 UTC
Update Date2022-03-07 03:17:33 UTC
HMDB IDHMDB0059571
Secondary Accession Numbers
  • HMDB59571
Metabolite Identification
Common NameOxychlordane
Description1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0²,⁷.0³,⁵]undec-9-ene belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on 1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0²,⁷.0³,⁵]undec-9-ene.
Structure
Data?1563865952
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059571 (Oxychlordane)


  Mrv0541 02241205482D          

 19 22  0  0  0  0            999 V2000
   -1.2777   -2.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -1.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059571 (Oxychlordane)

HMDB0259566
     RDKit          3D
Oxychlordane, (-)-
 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.4945    0.3319    2.9308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.1924    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    1.1991    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.8748    0.6179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.6040   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    1.4917   -2.3616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.1670   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    1.1906   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    1.7719    0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.6360    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    0.7970    0.5009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.6484    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -1.9371    1.2023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.0093   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.0726    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.5258    1.2548 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.7770   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.8898   -2.0981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.6602   -0.5806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.1443   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    1.7839   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -0.4379    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.9379   -0.6039 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
 10 12  1  0
 12 13  1  0
 12 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
 10  8  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0059571 (Oxychlordane)


  Mrv0541 02241205482D          

 19 22  0  0  0  0            999 V2000
   -1.2777   -2.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -1.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059571

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H

> <INCHI_KEY>
VWGNQYSIWFHEQU-UHFFFAOYSA-N

> <FORMULA>
C10H4Cl8O

> <MOLECULAR_WEIGHT>
423.762

> <EXACT_MASS>
419.777036406

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.668289759842864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0²,⁷.0³,⁵]undec-9-ene

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.047833215333333

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.352344353413725

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
80.0859

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxychlordane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059571 (Oxychlordane)

HMDB0259566
     RDKit          3D
Oxychlordane, (-)-
 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.4945    0.3319    2.9308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.1924    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    1.1991    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.8748    0.6179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.6040   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    1.4917   -2.3616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.1670   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    1.1906   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    1.7719    0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.6360    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    0.7970    0.5009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.6484    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -1.9371    1.2023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.0093   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.0726    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.5258    1.2548 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.7770   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.8898   -2.0981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.6602   -0.5806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.1443   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    1.7839   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -0.4379    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.9379   -0.6039 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
 10 12  1  0
 12 13  1  0
 12 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
 10  8  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0059571 (Oxychlordane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0      -2.385  -4.605   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -1.260  -3.553   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.998  -2.498   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.054  -1.373   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.316  -0.491   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.449  -2.025   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -2.989  -2.053   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       2.575  -0.298   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       5.085  -2.185   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       3.563  -5.265   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       1.698  -4.657   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       0.749   0.845   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0       2.739   0.993   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    5    8                                             
CONECT    8    7                                                            
CONECT    9    4   10   11   17                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    3   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    9   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END
Download

3D PDB for HMDB0059571 (Oxychlordane)

COMPND    HMDB0059571
HETATM    1 CL1  UNL     1       2.613  -2.185   1.657  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.786  -0.960   0.750  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.988   0.367   0.713  1.00  0.00           C  
HETATM    4 CL2  UNL     1       3.124   1.208   1.726  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.067   0.974  -0.347  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.646   2.447  -1.005  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.264   0.965   0.284  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.431   1.340  -0.519  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.647   1.707  -0.216  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.452   0.590   0.404  1.00  0.00           C  
HETATM   11 CL4  UNL     1      -2.134   0.849   2.172  1.00  0.00          CL  
HETATM   12  C7  UNL     1      -1.891  -0.751   0.011  1.00  0.00           C  
HETATM   13 CL5  UNL     1      -2.146  -1.203  -1.638  1.00  0.00          CL  
HETATM   14  C8  UNL     1      -0.500  -0.552   0.458  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.624  -1.202  -0.211  1.00  0.00           C  
HETATM   16 CL6  UNL     1       0.468  -2.823  -0.723  1.00  0.00          CL  
HETATM   17  C10 UNL     1       1.174  -0.238  -1.273  1.00  0.00           C  
HETATM   18 CL7  UNL     1       0.503  -0.215  -2.791  1.00  0.00          CL  
HETATM   19 CL8  UNL     1       2.951  -0.545  -1.388  1.00  0.00          CL  
HETATM   20  H1  UNL     1      -0.253   1.491   1.245  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.379   0.960  -1.585  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.385  -1.501   0.699  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.464  -0.723   1.575  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   10   21
CONECT    9   10
CONECT   10   11   12
CONECT   12   13   14   22
CONECT   14   15   23
CONECT   15   16   17
CONECT   17   18   19
END
Download

SMILES for HMDB0059571 (Oxychlordane)

ClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Download

INCHI for HMDB0059571 (Oxychlordane)

InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,4,5,6,7,8,8-octachloro-2,3-Epoxy-3a,4,7,7a-tetrahydro-4,7-methanoindanHMDB
1,2,4,5,6,7,8,8-octachloro-2,3-Epoxy-3a,4,7,7a-tetrahydro-exo,endo-4,7-methanoindanHMDB
Octachlor epoxideHMDB
OxychlordanHMDB
1 alpha,2 beta,4 beta,5,6,7 beta,8,8-octachloro-2,3 alpha-Epoxy-3a alpha,4,7,7a alpha-tetrahydro-4,7-methanoindanMeSH, HMDB
OxychlordaneMeSH
Chemical FormulaC10H4Cl8O
Average Molecular Weight423.762
Monoisotopic Molecular Weight419.777036406
IUPAC Name1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0²,⁷.0³,⁵]undec-9-ene
Traditional Nameoxychlordane
CAS Registry Number27304-13-8
SMILES
ClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI Identifier
InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H
InChI KeyVWGNQYSIWFHEQU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Dialkyl ether
  • Oxirane
  • Ether
  • Vinyl chloride
  • Vinyl halide
  • Haloalkene
  • Chloroalkene
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Alkyl chloride
  • Alkyl halide
  • Organohalogen compound
  • Organochloride
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Indirect biological roleBiological 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 Solubility0.0003 g/LALOGPS
logP5.74ALOGPS
logP5.05ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.09 m³·mol⁻¹ChemAxon
Polarizability32.67 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-201.94930932474
DeepCCS[M+Na]+177.17530932474
AllCCS[M+H]+166.832859911
AllCCS[M+H-H2O]+164.532859911
AllCCS[M+NH4]+169.032859911
AllCCS[M+Na]+169.632859911
AllCCS[M-H]-162.532859911
AllCCS[M+Na-2H]-162.232859911
AllCCS[M+HCOO]-162.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OxychlordaneClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl2786.6Standard polar33892256
OxychlordaneClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl2033.7Standard non polar33892256
OxychlordaneClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl1961.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oxychlordane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gvk-1029000000-58c842b3c57c446fcb7a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxychlordane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxychlordane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxychlordane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxychlordane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 10V, Positive-QTOFsplash10-00di-0000900000-cbe4bd98260696d571552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 20V, Positive-QTOFsplash10-00di-0010900000-5919f8a5f68fd217de252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 40V, Positive-QTOFsplash10-0gc1-0009200000-f86be0d9f8d2baa216bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 10V, Negative-QTOFsplash10-014i-0000900000-dfe28120ced9239201202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 20V, Negative-QTOFsplash10-0159-0008900000-d68f8b2c9e2cf68355352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 40V, Negative-QTOFsplash10-000t-0009000000-55b48c30d194340cd9852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 10V, Positive-QTOFsplash10-00di-0000900000-5bf54d1039461e49bc3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 20V, Positive-QTOFsplash10-00di-0000900000-5bf54d1039461e49bc3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 40V, Positive-QTOFsplash10-00di-0001900000-f81bfb719b975d73839b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 10V, Negative-QTOFsplash10-014i-0000900000-364f174d6644c52c69242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 20V, Negative-QTOFsplash10-014i-0000900000-364f174d6644c52c69242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxychlordane 40V, Negative-QTOFsplash10-014i-1000900000-ffe708fcdb90050e6f832021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00007 (0.00007-0.00010) 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 ID31129
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33772
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. Lee DH, Lee IK, Song K, Steffes M, Toscano W, Baker BA, Jacobs DR Jr: A strong dose-response relation between serum concentrations of persistent organic pollutants and diabetes: results from the National Health and Examination Survey 1999-2002. Diabetes Care. 2006 Jul;29(7):1638-44. [PubMed:16801591 ]
  2. Ivie GW: Nature and toxicity of two oxychlordane photoisomers. J Agric Food Chem. 1973 Nov-Dec;21(6):1113-5. [PubMed:4755836 ]