1,2,3,7,8-pentachlorooxanthrene

• ChemBase ID: 176295
• Molecular Formular: C12H3Cl5O2
• Molecular Mass: 356.41602
• Monoisotopic Mass: 353.85756774
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 40321-76-4
• PubChem SID: 164232205
• PubChem CID: 38439

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0207977
• LogD (pH = 7.4): 6.0207977
• Log P: 6.0207977
• Molar Refractivity: 76.5056 cm^3
• Polarizability: 30.36556 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P237950

A toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.

REFERENCES

• 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)