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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 22:02:32 UTC

Update Date

2021-09-26 22:48:57 UTC

HMDB ID

HMDB0242430

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

Description

Isodrin 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. Based on a literature review a significant number of articles have been published on Isodrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,2r,3s,6s,7s,8s)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241204152D          

 18 21  0  0  0  0            999 V2000
   -0.2767    0.5907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -0.7236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.3151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -0.5913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.8936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -2.7984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242430

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

> <INCHI_KEY>
QBYJBZPUGVGKQQ-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl6

> <MOLECULAR_WEIGHT>
364.91

> <EXACT_MASS>
361.875716498

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.84545225163621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.729266718666667

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.75679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldrin

> <JCHEM_VEBER_RULE>
1

$$$$

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      -0.517   1.103   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -0.732  -0.411   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.329  -1.676   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -2.823  -1.351   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -1.311  -3.127   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -2.265  -4.322   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       0.250  -3.818   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.688  -3.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.818  -0.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.114  -1.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.588  -2.622   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.041  -3.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.871  -2.697   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.478  -2.000   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.761  -1.104   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -2.711  -3.770   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -4.221  -3.535   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -3.184  -5.224   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   16                                             
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13   10    7   14                                                  
CONECT   14   13    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    5   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0248128
HETATM    1 CL1  UNL     1      -1.492  -1.442   2.819  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.340  -0.605   1.289  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.438   0.702   1.064  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -1.670   1.976   2.230  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -1.323   0.920  -0.401  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -2.114   2.349  -0.985  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.015   0.641  -0.948  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.207   1.226  -0.322  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.289   0.994   1.170  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.365  -0.320   1.345  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.450  -0.981   0.024  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.245   0.138  -0.704  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.176  -0.871  -0.698  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.078  -1.273  -0.020  1.00  0.00           C  
HETATM   15 CL4  UNL     1      -1.492  -2.943  -0.079  1.00  0.00          CL  
HETATM   16  C12 UNL     1      -2.049  -0.379  -0.846  1.00  0.00           C  
HETATM   17 CL5  UNL     1      -1.848  -0.698  -2.547  1.00  0.00          CL  
HETATM   18 CL6  UNL     1      -3.684  -0.460  -0.248  1.00  0.00          CL  
HETATM   19  H1  UNL     1       0.033   0.882  -2.027  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.519   2.209  -0.619  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.287   1.770   1.914  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.368  -0.820   2.292  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.973  -1.919   0.001  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.206   0.316  -0.235  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.229  -0.082  -1.763  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.169  -1.329  -1.707  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   10   21
CONECT   10   11   22
CONECT   11   12   13   23
CONECT   12   24   25
CONECT   13   14   26
CONECT   14   15   16
CONECT   16   17   18
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aldrin	MeSH, HMDB
Isodrin	MeSH

Chemical Formula

C₁₂H₈Cl₆

Average Molecular Weight

364.91

Monoisotopic Molecular Weight

361.875716498

IUPAC Name

1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene

Traditional Name

aldrin

CAS Registry Number

Not Available

SMILES

ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl

InChI Identifier

InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

InChI Key

QBYJBZPUGVGKQQ-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Vinyl halides

Sub Class

Vinyl chlorides

Direct Parent

Vinyl chlorides

Alternative Parents

Substituents

Chloroalkene
Haloalkene
Vinyl chloride
Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.9	ALOGPS
logP	4.73	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.76 m³·mol⁻¹	ChemAxon
Polarizability	30.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.578	30932474
DeepCCS	[M-H]-	170.22	30932474
DeepCCS	[M-2H]-	203.44	30932474
DeepCCS	[M+Na]+	178.671	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	161.2	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.4	32859911
AllCCS	[M-H]-	163.7	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	163.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9052000000-7e5a2cf802522b0e5bf4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-02tc-5391000000-fdb72f5621f8c21bf762	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 10V, Positive-QTOF	splash10-03di-0009000000-f59a33bac61e223629e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 20V, Positive-QTOF	splash10-03di-1009000000-9f0f5ee8cc7ef936e439	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 40V, Positive-QTOF	splash10-014i-9011000000-f481be09ccdad3a9a74b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 10V, Negative-QTOF	splash10-03di-0009000000-ac5868ba988c7979afc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 20V, Negative-QTOF	splash10-03di-0009000000-a617cd50d032984b3345	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 40V, Negative-QTOF	splash10-00dr-6039000000-90b52871fd508073880a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 10V, Positive-QTOF	splash10-03di-0009000000-4a489529f237f300bef4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 20V, Positive-QTOF	splash10-03di-0009000000-4a489529f237f300bef4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 40V, Positive-QTOF	splash10-03di-2009000000-99a64c210e8ea8af7881	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 10V, Negative-QTOF	splash10-03di-0009000000-1bfe1c74ad297f9855ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 20V, Negative-QTOF	splash10-03di-0009000000-1bfe1c74ad297f9855ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene 40V, Negative-QTOF	splash10-03di-2009000000-72e1dbe72048ac74b27a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isodrin

METLIN ID

Not Available

PubChem Compound

2087

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (HMDB0242430)

MOL for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

3D MOL for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

3D SDF for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

3D-SDF for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

PDB for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

3D PDB for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

SMILES for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

INCHI for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

Structure for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

3D Structure for HMDB0242430 ((1S,2R,3S,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra