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40321-76-4 molecular structure
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1,2,3,7,8-pentachlorooxanthrene

ChemBase ID: 176295
Molecular Formular: C12H3Cl5O2
Molecular Mass: 356.41602
Monoisotopic Mass: 353.85756774
SMILES and InChIs

SMILES:
c1(c(cc2c(c1Cl)Oc1c(O2)cc(c(c1)Cl)Cl)Cl)Cl
Canonical SMILES:
Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)Cl)Cl
InChI:
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H
InChIKey:
FSPZPQQWDODWAU-UHFFFAOYSA-N

Cite this record

CBID:176295 http://www.chembase.cn/molecule-176295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,7,8-pentachlorooxanthrene
IUPAC Traditional name
1,2,3,7,8-pentachlorooxanthrene
Synonyms
1,2,3,7,8-Pentachlorodibenzo[b,e][1,4]dioxin
1,2,3,7,8-PeCDD
1,2,3,7,8-PnCDD
2,3,4,7,8-Pentachlorodibenzodioxin
D 54
PCDD 54
1,2,3,7,8-Pentachlorodibenzo-p-dioxin
CAS Number
40321-76-4
PubChem SID
164232205
PubChem CID
38439

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P237950 external link Add to cart
PubChem 38439 external link
Data Source Data ID Price
TRC
P237950 external link Add to cart Please log in.
Data Source Data ID
PubChem 38439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.0207977  LogD (pH = 7.4) 6.0207977 
Log P 6.0207977  Molar Refractivity 76.5056 cm3
Polarizability 30.36556 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

TRC TRC
Toronto Research Chemicals - P237950 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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