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72-20-8 molecular structure
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3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

ChemBase ID: 127252
Molecular Formular: C12H8Cl6O
Molecular Mass: 380.90932
Monoisotopic Mass: 377.87063096
SMILES and InChIs

SMILES:
C1C2C3C(C1C1C2O1)C1(C(=C(C3(C1(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES:
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl
InChI:
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
InChIKey:
DFBKLUNHFCTMDC-UHFFFAOYSA-N

Cite this record

CBID:127252 http://www.chembase.cn/molecule-127252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
IUPAC Traditional name
endrin
Synonyms
Endrin
CAS Number
72-20-8
PubChem SID
162221573
PubChem CID
3048
Chemspider ID
21782117
KEGG ID
C18124
Unique Ingredient Identifier
OB9NVE7YCL
Wikipedia Title
Endrin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia Endrin external link
PubChem 3048 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9471772  LogD (pH = 7.4) 3.9471772 
Log P 3.9471772  Molar Refractivity 78.0071 cm3
Polarizability 31.065493 Å3 Polar Surface Area 12.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
200 °C (decomposes) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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