HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program:[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.9
  1. Home
  2. /Compound

1,2,3,4,6,7,9-Heptachlorodibenzo-P-dioxin

HCID 42672
New noteNew reactionRequest quotesPrint preview
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
58200-70-7
Standard SMILES
Clc1cc(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIKey
KTJJIBIRZGQFQZ-UHFFFAOYSA-N
Molecular formula
C12HCl7O2
Average molar mass
425.3 g/mol
Monoisotopic mass
421.779623

Overview

1,2,3,4,6,7,9-heptachlorodibenzo-p-dioxin is a white solid. Insoluble in water. (NTP, 1992)

Names & identifiers

Preferred name
1,2,3,4,6,7,9-Heptachlorodibenzo-P-dioxin
IUPAC
1,2,3,4,6,7,9-heptachlorodibenzo-p-dioxin
English name
1,2,3,4,6,7,9-Heptachlorodibenzo-p-dioxin
Molecular formula
C12HCl7O2
Molecular weight
425.31

Names & synonyms

1,2,3,4,6,7,9-HEPTACHLORODIBENZO-P-DIOXIN58200-70-71,2,3,4,6,7,9-HeptachlorodibenzodioxinDibenzo-p-dioxin, 1,2,3,4,6,7,9-heptachloro-BRN 1630270UNII-D157DW362AD157DW362ADibenzo(b,e)(1,4)dioxin, 1,2,3,4,6,7,9-heptachloro-1,2,3,4,6,7,9-Heptachlorodibenzo-para-dioxinPCDD 741,2,3,4,6,7,9-HpCDD1,2,3,4,6,7,9-HEPTACHLORODIBENZO[1,4]DIOXIN
Show more names
1,2,3,4,6,7,9-CDDHEPTACHLORODIBENZO-PARA-DIOXINS1,2,3,4,6,7,9-heptachloro-dibenzo-p-dioxi1,2,3,4,6,8,9-Heptachlorodibenzo-p-dioxinDibenzo[b,e][1,4]dioxin, 1,2,3,4,6,7,9-heptachloro-
1,2,3,4,6,7,9-HEPTACHLORODIBENZO(1,4)DIOXINRefChem:712611,2,3,4,6,7,9-HCDD1,2,3,4,6,7,9-HEPTACHLORODIBENZO(B,E)(1,4)DIOXIN5-19-02-00042 (Beilstein Handbook Reference)1,2,3,4,6,7,9-HEPTACHLOROOXANTHRENESCHEMBL8858507DTXSID40973764

Database identifiers

CAS
58200-70-7
PubChem CID
42672
DTXSID
DTXSID40973764
UNII
D157DW362A
Nikkaji
J74.771H

Properties

Computed structural properties

XLogP
7.5
Topological polar surface area
18.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
21
Formal charge
0
Complexity
400

Experimental & physicochemical properties

SolubilityInsoluble (NTP, 1992)
Physical Description1,2,3,4,6,7,9-heptachlorodibenzo-p-dioxin is a white solid. Insoluble in water. (NTP, 1992)

Physicochemical properties

Melting point
265 °C · 265°C (estimate)
Boiling point
506.1 °C · 506.1°C (rough estimate)
Density
1.886 · 1.8860 (estimate)
refractive index
1.671 · 1.6710 (estimate)
Henry's Law Constant
3.4 · 3.4×100 mol/(m3Pa) at 25℃, Wang and Wong (2002)
EWG's Food Scores
1 · 1
FDA UNII
157 DW362A · D157DW362A
EPA Substance Registry System
1 · 1,2,3,4,6,7,9-Heptachlorodibenzo-p-dioxin (58200-70-7)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include eye irritation, chloracne and liver damage.
Reactive GroupEthers
Reactivity Profile1,2,3,4,6,7,9-HEPTACHLORODIBENZO-P-DIOXIN may be sensitive to prolonged exposure to light. (NTP, 1992)
Air and Water ReactionsInsoluble in water.

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then dampen the solid spill material with toluene, then transfer the dampened material to a suitable container. Use absorbent paper dampened with toluene to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash all contaminated surfaces with toluene followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
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)
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

Toxicology

TreatmentTreatment of CDD exposure may include washing the area of contact, GI decontamination, administering an IV, or forced alkaline diuresis. (L346)
Health Effects · 1 item

Exposure to large amounts of CDDs causes chloracne, a severe skin disease with acne-like lesions that occur mainly on the face and upper body. CDDs may also cause liver damage and induce long-term alterations in glucose metabolism and subtle changes in hormonal levels. In addition, studies have shown that CDDs may disrupt the endocrine system and weaken the immune system, as well as cause reproductive damage and birth defects, central and peripheral nervous system pathology, thyroid disorders, endometriosis, and diabetes. (L177, L178)

Exposure RoutesOral (L177) ; inhalation(L177) ; dermal (L177)
Toxicity Summary · 1 item

CDDs cause their toxic effects by binding to the aryl hydrocarbon receptor and subsequently altering the transcription of certain genes. The affinity for the Ah receptor depends on the structure of the specific CDD. The change in gene expression may result from the direct interaction of the Ah receptor and its heterodimer-forming partner, the aryl hydrocarbon receptor nuclear translocator, with gene regulatory elements or the initiation of a phosphorylation/dephosphorylation cascade that subsequently activates other transcription factors. The affected genes include several oncogenes, growth factors, receptors, hormones, and drug-metabolizing enzymes. The change in transcription/translation of these genes is believed to be the cause of most of the toxic effects of CDDs. (L177)

Signs and SymptomsIn addition to chloracne, CDD exposure causes skin rashes, discoloration, and excessive body hair. (L177)
Carcinogen Classification3, not classifiable as to its carcinogenicity to humans. (L135)

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 1 item

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 · 1 item

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

General DescriptionWhite solid. Insoluble in water.

Suppliers

Loading…

Open inquiries

Loading…

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes