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3268-87-9 molecular structure
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octachlorooxanthrene

ChemBase ID: 128694
Molecular Formular: C12Cl8O2
Molecular Mass: 459.7512
Monoisotopic Mass: 455.74065068
SMILES and InChIs

SMILES:
Clc1c2c(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O2)c(Cl)c(Cl)c1Cl
Canonical SMILES:
Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl
InChI:
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
InChIKey:
FOIBFBMSLDGNHL-UHFFFAOYSA-N

Cite this record

CBID:128694 http://www.chembase.cn/molecule-128694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octachlorooxanthrene
IUPAC Traditional name
octachlorodibenzodioxin
Synonyms
NSC 37651
Octachlorodibenzo[b,e][1,4]dioxin
PCDD 75
Octachlorodibenzo-p-dioxin
1,2,3,4,6,7,8,9-Octachlorodibenzo[b,e][1,4]dioxin
D 75
OCDD
Octachlorodibenzo-p-dioxin
Octachlorodibenzodioxin
CAS Number
3268-87-9
PubChem SID
162223000
PubChem CID
18636
Chemspider ID
17598
Wikipedia Title
Octachlorodibenzodioxin

DATA SOURCES

DATA SOURCES

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TRC
O185000 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.832932  LogD (pH = 7.4) 7.832932 
Log P 7.832932  Molar Refractivity 90.92 cm3
Polarizability 36.450314 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - O185000 external link
A toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.

REFERENCES

REFERENCES

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  • • Feil, V., et al.: J. Agric. Food Chem., 48, 6163 (2000)
  • • Huwe, J., et al.: Food Addit. Contam., 21, 182 (2000)
  • • Llobet, J., et al.: Toxicol. Lett., 178, 117 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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