Hmdb loader

Showing metabocard for trans-Nonachlor (HMDB0059570)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-10-25 14:44:47 UTC
Update Date2022-03-07 03:17:33 UTC
HMDB IDHMDB0059570
Secondary Accession Numbers
  • HMDB59570
Metabolite Identification
Common Nametrans-Nonachlor
Descriptiontrans-Nonachlor os one of the most common chlordane-related environmental contaminants. It is an organochlorine chemical, a class largely banned in the U.S. that builds up in the body over time, linked to cancer and reproductive harm. It is a bioaccumulating component of the pesticide chlordane, which can be detected in various environmental biota and in humans. Some studies also show that there is a dose-response relations between serum cencetrations of trans-nonachlor and the prevalence of diabetes. [PMID: 16801591 ]
Structure
Data?1563865952
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059570 (trans-Nonachlor)


  Mrv0541 06301311392D          

 21 23  0  0  0  0            999 V2000
    0.1351   -2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  1  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
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  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
   -1.2777   -2.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -0.6855    0.0000 Cl  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
    2.7243   -1.1707    0.0000 Cl  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
    1.3795   -0.1598    0.0000 Cl  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
    0.2483   -2.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -0.5340    0.0000 H   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
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  1  0  0  0
  4 12  1  1  0  0  0
  5 13  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  8 16  1  1  0  0  0
  9 17  1  6  0  0  0
 18 10  1  0  0  0  0
 19 10  1  0  0  0  0
  1 20  1  1  0  0  0
  2 21  1  1  0  0  0
M  END
Download

3D MOL for HMDB0059570 (trans-Nonachlor)

HMDB0059570
     RDKit          3D
trans-Nonachlor
 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2432   -2.0903    2.3139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.8588    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.4403    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    1.3009    2.7331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    1.0773   -0.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8572    2.6633   -0.2452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    0.8622   -0.5514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2187    1.1720    0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9553    2.7420    0.0796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    0.1066    0.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4338   -0.0540    1.5100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -1.1481    0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3548   -2.3092   -0.9365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.6425   -0.8144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0614   -1.1335   -0.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5216   -2.6931   -0.9167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.0154   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.1741   -0.5271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.2892   -2.6480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    1.4362   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    1.1159    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.2963   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -1.5669    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.8472   -1.8949 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  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 15  2  1  0
 17  5  1  0
 14  7  1  0
  7 20  1  6
  8 21  1  1
 10 22  1  6
 12 23  1  1
 14 24  1  6
M  END
Download

3D SDF for HMDB0059570 (trans-Nonachlor)


  Mrv0541 06301311392D          

 21 23  0  0  0  0            999 V2000
    0.1351   -2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  1  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
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  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
   -1.2777   -2.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -0.6855    0.0000 Cl  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
    2.7243   -1.1707    0.0000 Cl  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
    1.3795   -0.1598    0.0000 Cl  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
    0.2483   -2.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -0.5340    0.0000 H   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
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  1  0  0  0
  4 12  1  1  0  0  0
  5 13  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  8 16  1  1  0  0  0
  9 17  1  6  0  0  0
 18 10  1  0  0  0  0
 19 10  1  0  0  0  0
  1 20  1  1  0  0  0
  2 21  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0059570

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-

> <INCHI_KEY>
OCHOKXCPKDPNQU-DFACZZRHSA-N

> <FORMULA>
C10H5Cl9

> <MOLECULAR_WEIGHT>
444.224

> <EXACT_MASS>
439.758799523

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31565096914514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.591239366333333

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.6931

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059570 (trans-Nonachlor)

HMDB0059570
     RDKit          3D
trans-Nonachlor
 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2432   -2.0903    2.3139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.8588    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.4403    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    1.3009    2.7331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    1.0773   -0.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8572    2.6633   -0.2452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    0.8622   -0.5514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2187    1.1720    0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9553    2.7420    0.0796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    0.1066    0.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4338   -0.0540    1.5100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -1.1481    0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3548   -2.3092   -0.9365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.6425   -0.8144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0614   -1.1335   -0.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5216   -2.6931   -0.9167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.0154   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.1741   -0.5271 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.2892   -2.6480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    1.4362   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    1.1159    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.2963   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -1.5669    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.8472   -1.8949 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  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 15  2  1  0
 17  5  1  0
 14  7  1  0
  7 20  1  6
  8 21  1  1
 10 22  1  6
 12 23  1  1
 14 24  1  6
M  END
Download

PDB for HMDB0059570 (trans-Nonachlor)

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.998  -2.498   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.260  -3.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.054  -1.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.449  -2.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -2.385  -4.605   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       0.239   0.139   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -2.797  -1.280   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.563  -5.265   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       5.085  -2.185   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       1.698  -4.657   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       2.575  -0.298   0.000  0.00  0.00          Cl+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
HETATM   20  H   UNK     0       0.463  -5.371   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.655  -0.997   0.000  0.00  0.00           H+0
CONECT    1    2    3    8   20                                             
CONECT    2    1    4    9   21                                             
CONECT    3    1    5   11                                                  
CONECT    4    2    5   12                                                  
CONECT    5    3    4   13                                                  
CONECT    6    7    8   14                                                  
CONECT    7    6    9   15                                                  
CONECT    8    1    6   10   16                                             
CONECT    9    2    7   10   17                                             
CONECT   10    8    9   18   19                                             
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END
Download

3D PDB for HMDB0059570 (trans-Nonachlor)

COMPND    HMDB0059570
HETATM    1 CL1  UNL     1       1.243  -2.090   2.314  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.253  -0.859   1.075  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.426   0.440   1.266  1.00  0.00           C  
HETATM    4 CL2  UNL     1       1.804   1.301   2.733  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.233   1.077  -0.063  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.857   2.663  -0.245  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.186   0.862  -0.551  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.219   1.172   0.481  1.00  0.00           C  
HETATM    9 CL4  UNL     1      -1.955   2.742   0.080  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -2.282   0.107   0.187  1.00  0.00           C  
HETATM   11 CL5  UNL     1      -3.434  -0.054   1.510  1.00  0.00          CL  
HETATM   12  C7  UNL     1      -1.415  -1.148   0.030  1.00  0.00           C  
HETATM   13 CL6  UNL     1      -2.355  -2.309  -0.937  1.00  0.00          CL  
HETATM   14  C8  UNL     1      -0.294  -0.642  -0.814  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.061  -1.134  -0.385  1.00  0.00           C  
HETATM   16 CL7  UNL     1       1.522  -2.693  -0.917  1.00  0.00          CL  
HETATM   17  C10 UNL     1       1.930   0.015  -0.942  1.00  0.00           C  
HETATM   18 CL8  UNL     1       3.616  -0.174  -0.527  1.00  0.00          CL  
HETATM   19 CL9  UNL     1       1.628   0.289  -2.648  1.00  0.00          CL  
HETATM   20  H1  UNL     1      -0.311   1.436  -1.475  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.871   1.116   1.513  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.730   0.296  -0.788  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.116  -1.567   0.998  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.406  -0.847  -1.895  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   10   11   12   22
CONECT   12   13   14   23
CONECT   14   15   24
CONECT   15   16   17
CONECT   17   18   19
END
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SMILES for HMDB0059570 (trans-Nonachlor)

[H][C@]12[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
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INCHI for HMDB0059570 (trans-Nonachlor)

InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H5Cl9
Average Molecular Weight444.224
Monoisotopic Molecular Weight439.758799523
IUPAC Name(1R,2S,3R,4S,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene
Traditional Name(1R,2S,3R,4S,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene
CAS Registry Number39765-80-5
SMILES
[H][C@]12[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChI Identifier
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-
InChI KeyOCHOKXCPKDPNQU-DFACZZRHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl chlorides
Direct ParentVinyl chlorides
Alternative Parents
Substituents
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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 Solubility5.7e-05 g/LALOGPS
logP6.27ALOGPS
logP5.59ChemAxon
logS-6.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity84.69 m³·mol⁻¹ChemAxon
Polarizability34.32 ųChemAxon
Number of Rings3ChemAxon
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]-203.23730932474
DeepCCS[M+Na]+178.03930932474
AllCCS[M+H]+167.132859911
AllCCS[M+H-H2O]+164.932859911
AllCCS[M+NH4]+169.132859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-158.532859911
AllCCS[M+Na-2H]-158.432859911
AllCCS[M+HCOO]-158.432859911

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, 2022.5.28 minutes32390414
Predicted by Siyang on May 30, 202226.208 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3559.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1181.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid463.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid874.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid590.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1153.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1201.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1088.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2327.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid917.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2532.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid950.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1056.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1414.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA929.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water506.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-Nonachlor[H][C@]12[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl3097.0Standard polar33892256
trans-Nonachlor[H][C@]12[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl2249.9Standard non polar33892256
trans-Nonachlor[H][C@]12[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl2225.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-Nonachlor GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fs-5319500000-2098890a01124c920db02017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Nonachlor GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Nonachlor 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 - trans-Nonachlor 10V, Positive-QTOFsplash10-0006-0000900000-96438111ed1c3147c03d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 20V, Positive-QTOFsplash10-0006-0000900000-b9288586b9d3675ef6e62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 40V, Positive-QTOFsplash10-0gb9-0229300000-d52f61cefa986526dd082017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 10V, Negative-QTOFsplash10-000i-0000900000-5d5221e86505b8bd69aa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 20V, Negative-QTOFsplash10-0f79-0001900000-31af513c284b1a1903872017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 40V, Negative-QTOFsplash10-0uxr-2006900000-c69faaafe75678b20db32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 10V, Negative-QTOFsplash10-000i-0000900000-86926dc98d45eaf527652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 20V, Negative-QTOFsplash10-000i-0000900000-49f1cb8a2e2efb728dfc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 40V, Negative-QTOFsplash10-000i-3000900000-a2b9811bb81e121ae3642021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 10V, Positive-QTOFsplash10-0006-0000900000-17c93d21a60cdaddc0542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 20V, Positive-QTOFsplash10-0006-0000900000-17c93d21a60cdaddc0542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Nonachlor 40V, Positive-QTOFsplash10-0006-0004900000-dbd6e6b379d3d038a51d2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00011 (0.00011-0.00014) 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 ID16736504
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
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. 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 ]