1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin

C12Cl8O2 — CID 18636

IUPAC1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
InChIKeyFOIBFBMSLDGNHL-UHFFFAOYSA-N
MW459.75 g/mol
LogP8.81
Rot. Bonds

About 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin

1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin (PubChem CID 18636) has the molecular formula C12Cl8O2 and a molecular weight of 459.75 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin
PubChem CID18636
Molecular FormulaC12Cl8O2
Molecular Weight459.75 g/mol
Exact Mass455.74
IUPAC Name1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
InChIKeyFOIBFBMSLDGNHL-UHFFFAOYSA-N
XLogP8.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.75
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin?
The IUPAC name of 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin (CID 18636) is 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin?
The canonical SMILES for 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin is Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2.
What is the InChIKey of 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin?
The InChIKey is FOIBFBMSLDGNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10.
What are the key properties of 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin?
1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin has a molecular weight of 459.75 g/mol, XLogP of 8.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin is sourced from PubChem (CID 18636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).