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Showing Compound Endrin (FDB003234)

Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2020-02-24 19:10:42 UTC
Primary IDFDB003234
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number72-20-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
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, 9CIdb_source
Aldrinbiospider
EN 57 (VAN)biospider
Endrin 20 ECbiospider
ENT 17251db_source
Experimental Insecticide 269biospider
Hexachloroepoxyoctahydro-endo, endo-dimethanonaphthalenebiospider
Hexachloroepoxyoctahydro-endo,endo-dimethanonaphthalenebiospider
Hexachloroepoxyoctahydro-endo,endo-dimethanonapthalenebiospider
Predicted 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
Chemical FormulaC12H8Cl6O
IUPAC name3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene
InChI IdentifierInChI=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
Isomeric SMILESClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
Average Molecular Weight380.909
Monoisotopic Molecular Weight377.87063112
Classification
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 effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 37.84%; H 2.12%; Cl 55.84%; O 4.20%DFC
Melting Point226-230 oC
Boiling PointNot Available
Experimental Water Solubility0.00025 mg/mL at 25 oCBIGGAR,JW & RIGGS,RI (1974)
Experimental logP5.20DEBRUIJN,J ET AL. (1989)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-004i-9350000000-1c4e09990ac9de8ef9012014-09-20View Spectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-9424000000-cb0fe872a410e47acde6Spectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-4e3ab80ba2cb5f78445d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-0009000000-47b57ee68ea2b95cb4a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-9124000000-f5c8679adbd456c1b9e62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-c15682ff19a328a64b012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-41a18726a0ad03aeb1f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2209000000-4c9e51dcaa850bbc46a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-e47142fe4621b138f5c32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-e47142fe4621b138f5c32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2009000000-263852a3083150cbd8692021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-bbc098baf89f49ef5fc52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-bbc098baf89f49ef5fc52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0009000000-9a33d936efbb436cac202021-09-24View Spectrum
NMR
TypeDescriptionView
ChemSpider ID2940
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3048
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31211
CRC / DFC (Dictionary of Food Compounds) IDCTT64-J:CTT64-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference