Basic information
- CAS
40321-76-4- Standard SMILES
Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2- InChIKey
FSPZPQQWDODWAU-UHFFFAOYSA-N- Molecular formula
- C12H3Cl5O2
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 353.857568
Overview
1,2,3,7,8-Pentachlorodibenzodioxin is a polychlorinated dibenzodioxine.
Names & identifiers
- Preferred name
- 1,2,3,7,8-Pentachlorodibenzo-p-dioxin
- IUPAC
- 1,2,3,7,8-pentachlorodibenzo-p-dioxin
- English name
- 1,2,3,7,8-PENTACHLORODIBENZO-P-DIOXIN
- Molecular formula
- C12H3Cl5O2
- Molecular weight
- 356.42
Names & synonyms
1,2,3,7,8-PENTACHLORODIBENZO-P-DIOXIN40321-76-41,2,3,7,8-Pentachlorodibenzodioxin1,2,3,7,8-PeCDDPCDD 54Dibenzo-p-dioxin, 1,2,3,7,8-pentachloro-2NE6H0QPCHDTXSID70520781,2,3,7,8-Pentachlorooxanthrene1,2,3,7,8-Pentachlorodibenzo(b,e)(1,4)dioxin1,2,3,7,8-Pentachlorodibenzo[b,e][1,4]dioxinDibenzo(b,e)(1,4)dioxin, 1,2,3,7,8-pentachloro-
Show more names
1,2,3,7,8-PCDD1,2,3,7,8-PNCDDPentachlorobenzo-p-dioxin, 1,2,3,7,8-1,2,3,7,8-pentachloro-dibenzo-p-dioxi2,3,4,7,8-Pentachlorodibenzo[1,4]dioxin1,2,3,7,8-PENTACHLORODIBENZO-PARA-DIOXIN
PeCDDRefChem:71372DTXCID2030645694-814-9CHEMBL137220BRN 16268441,2,3,7,8-Pentachlorodibenzo-p-dioxin (>85%)UNII-2NE6H0QPCH
Database identifiers
- CAS
40321-76-4
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 344
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP6.64
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section165.2 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
Physicochemical properties
- Melting point
- 206 °C · 206°C (estimate)
- Boiling point
- 442.63 °C · 442.63°C (rough estimate)
- Density
- 1.78 · 1.7800 (estimate)
- refractive index
- 1.661 · 1.6610 (estimate)
- solubility
- n-nonane: Soluble
- Henry's Law Constant
- 5.2 · 5.2×10-5 mol/(m3Pa) at 25℃, Paasivirta et al. (1999)
- EWG's Food Scores
- 3 · 3
- FDA UNII
- 2 NE6H0QPCH · 2NE6H0QPCH
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Hazard Traits - Bioaccumulation; Carcinogenicity; Dermatotoxicity; Endocrine Toxicity; Environmental Persistence; Environmental tox; Hematotoxicity; Hepatotoxicity and Digestive System Toxicity; Reproductive Toxicity; Respiratory Toxicity
Regulation (EC) No 178/2002 (amended)
Hazard Classes and CategoriesAcute Tox. 1 (100%)
Safety & protection
Minimum Risk LevelAcute Oral: 0.0002 ug/kg/day (L134)
Intermediate Oral: 0.00002 ug/kg/day (L134)
Chronic Oral: 0.000001 ug/kg/day (L134)
Protective Action Criteria (PAC)
0.00013 [mg/m3]
0.0014 [mg/m3]
0.0085 [mg/m3]
Toxicology
TreatmentTreatment of CDD exposure may include washing the area of contact, GI decontamination, administering an IV, or forced alkaline diuresis. (L346)
Chemistry & industry
Pharmacology
Metabolism/Metabolites
CDDs are absorbed through oral, inhalation, and dermal routes of exposure. CDDs are carried in the plasma by serum lipids and lipoproteins, distributing mainly to the liver and adipose tissue. CDDs are very slowly metabolized by the microsomal monooxygenase system to polar metabolites that can undergo conjugation with glucuronic acid and glutathione. They may increase the rate of their own metabolism by inducing both phase I and phase II enzymes. The major routes of excretion of CDDs are the bile and the faeces, though smaller amounts are excreted in the urine and via lactation. (L177)
Uses & manufacturing
Uses
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)
Applications
UsesA toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.
Upstream & downstream products
Upstream raw materials
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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