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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:38 UTC

Update Date

2022-03-07 02:52:52 UTC

HMDB ID

HMDB0031211

Secondary Accession Numbers

HMDB31211

Metabolite Identification

Common Name

Endrin

Description

Endrin 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

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

  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

$$$$

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
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, 9ci	HMDB
Compd. 269	HMDB
Compound 269	HMDB
EN 57	HMDB
Endrex	HMDB
Endricol	HMDB
Endrin 20 ec	HMDB
Endrin and metabolites	HMDB
Endrin isomer	HMDB
Endrin mixture	HMDB
Endrine	HMDB
ent 17251	HMDB
Experimental insecticide 269	HMDB
hexachloroepoxyoctahydro-endo, endo-Dimethanonaphthalene	HMDB
hexachloroepoxyoctahydro-endo,endo-Dimethanonaphthalene	HMDB
hexachloroepoxyoctahydro-endo,endo-Dimethanonapthalene	HMDB
Hexadrin	HMDB, MeSH
Latka 269	HMDB
Mendrin	HMDB
Nendrin	HMDB
Oktanex	HMDB
OMS 197	HMDB
SD 3419 Illoxol	HMDB
Stardrin	HMDB
Stardrin 20	HMDB
Endrin	MeSH, HMDB

Chemical Formula

C₁₂H₈Cl₆O

Average Molecular Weight

380.909

Monoisotopic Molecular Weight

377.87063112

IUPAC Name

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

Traditional Name

endrin

CAS Registry Number

72-20-8

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 Key

DFBKLUNHFCTMDC-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	226 - 230 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00025 mg/mL at 25 °C	Not Available
LogP	5.20	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	4.98	ALOGPS
logP	3.95	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	78.01 m³·mol⁻¹	ChemAxon
Polarizability	31.56 Å³	ChemAxon
Number of Rings	5	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-2H]-	209.574	30932474
DeepCCS	[M+Na]+	184.801	30932474
AllCCS	[M+H]+	166.9	32859911
AllCCS	[M+H-H2O]+	164.2	32859911
AllCCS	[M+NH4]+	169.3	32859911
AllCCS	[M+Na]+	170.0	32859911
AllCCS	[M-H]-	168.2	32859911
AllCCS	[M+Na-2H]-	167.8	32859911
AllCCS	[M+HCOO]-	167.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Endrin	ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl	3006.8	Standard polar	33892256
Endrin	ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl	2092.2	Standard non polar	33892256
Endrin	ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl	2106.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9424000000-cb0fe872a410e47acde6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Endrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-9350000000-1c4e09990ac9de8ef901	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 - Endrin 10V, Positive-QTOF	splash10-004i-0009000000-4e3ab80ba2cb5f78445d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 20V, Positive-QTOF	splash10-01t9-0009000000-47b57ee68ea2b95cb4a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 40V, Positive-QTOF	splash10-003r-9124000000-f5c8679adbd456c1b9e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 10V, Negative-QTOF	splash10-004i-0009000000-c15682ff19a328a64b01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 20V, Negative-QTOF	splash10-004i-0009000000-41a18726a0ad03aeb1f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 40V, Negative-QTOF	splash10-0006-2209000000-4c9e51dcaa850bbc46a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 10V, Negative-QTOF	splash10-004i-0009000000-e47142fe4621b138f5c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 20V, Negative-QTOF	splash10-004i-0009000000-e47142fe4621b138f5c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 40V, Negative-QTOF	splash10-004i-2009000000-263852a3083150cbd869	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 10V, Positive-QTOF	splash10-004i-0009000000-bbc098baf89f49ef5fc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 20V, Positive-QTOF	splash10-004i-0009000000-bbc098baf89f49ef5fc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Endrin 40V, Positive-QTOF	splash10-004i-0009000000-9a33d936efbb436cac20	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003234

KNApSAcK ID

C00000723

Chemspider ID

2940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Endrin

METLIN ID

Not Available

PubChem Compound

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
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Showing metabocard for Endrin (HMDB0031211)

MOL for HMDB0031211 (Endrin)

3D MOL for HMDB0031211 (Endrin)

3D SDF for HMDB0031211 (Endrin)

3D-SDF for HMDB0031211 (Endrin)

PDB for HMDB0031211 (Endrin)

3D PDB for HMDB0031211 (Endrin)

SMILES for HMDB0031211 (Endrin)

INCHI for HMDB0031211 (Endrin)

Structure for HMDB0031211 (Endrin)

3D Structure for HMDB0031211 (Endrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra