1,2,3,7,8,9-hexachlorodibenzo-p-dioxin

C12H2Cl6O2 — CID 29575

IUPAC1,2,3,7,8,9-hexachlorodibenzo-p-dioxin
SMILESClc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2
InChIInChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
InChIKeyLGIRBUBHIWTVCK-UHFFFAOYSA-N
MW390.86 g/mol
LogP7.51
Rot. Bonds

About 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin

1,2,3,7,8,9-hexachlorodibenzo-p-dioxin (PubChem CID 29575) has the molecular formula C12H2Cl6O2 and a molecular weight of 390.86 g/mol. Its IUPAC name is 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,3,7,8,9-hexachlorodibenzo-p-dioxin
PubChem CID29575
Molecular FormulaC12H2Cl6O2
Molecular Weight390.86 g/mol
Exact Mass387.82
IUPAC Name1,2,3,7,8,9-hexachlorodibenzo-p-dioxin
SMILESClc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2
InChIInChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
InChIKeyLGIRBUBHIWTVCK-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.86
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin?
The IUPAC name of 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin (CID 29575) is 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin.
What is the SMILES notation for 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin?
The canonical SMILES for 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin is Clc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2.
What is the InChIKey of 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin?
The InChIKey is LGIRBUBHIWTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H.
What are the key properties of 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin?
1,2,3,7,8,9-hexachlorodibenzo-p-dioxin has a molecular weight of 390.86 g/mol, XLogP of 7.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin is sourced from PubChem (CID 29575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).