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Triclosan Impurity 11

CAT: 1299-RG-T180320-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-T180320-01Size:10 mg
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CAS Number
67028-18-6
Synonyms
1,2,3,7-tetrachlorodibenzo[b, e][1,4]dioxine
Molecular Formula
C12H4Cl4O2
Molecular Weight
321.96
Target Alternative Name
Triclosan
Product Name Synonym
1,2,3,7-tetrachlorodibenzo[b, e][1,4]dioxine

Chemical Information

1,2,3,7-Tetrachlorodibenzo-p-dioxin

1,2,3,7-Tetrachlorodibenzo-p-dioxin is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)

CAS Number67028-18-6
PubChem CID48889
IUPAC Name1,2,3,7-tetrachlorodibenzo-p-dioxin
Molecular FormulaC12H4Cl4O2
Molecular Weight322.0
XLogP6
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity316
SMILES
C1=CC2=C(C=C1Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl
InChI
InChI=1S/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H
InChIKey
SKGXYFVQZVPEFP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2,3,7-Tetrachlorodibenzo-p-dioxin
CAS: 67028-18-6
CID: 48889
Formula: C12H4Cl4O2
MW: 322.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.0
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass321.893590
Monoisotopic Mass319.896540
Topological Polar Surface Area18.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity316
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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