2,3,7,8-tetrachlorodibenzo-p-dioxin

C12H4Cl4O2 — CID 15625

IUPAC2,3,7,8-tetrachlorodibenzo-p-dioxin
SMILESClc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
InChIKeyHGUFODBRKLSHSI-UHFFFAOYSA-N
MW321.97 g/mol
LogP6.20
Rot. Bonds

About 2,3,7,8-tetrachlorodibenzo-p-dioxin

2,3,7,8-tetrachlorodibenzo-p-dioxin (PubChem CID 15625) has the molecular formula C12H4Cl4O2 and a molecular weight of 321.97 g/mol. Its IUPAC name is 2,3,7,8-tetrachlorodibenzo-p-dioxin.

Molecular Properties

Compound Name2,3,7,8-tetrachlorodibenzo-p-dioxin
PubChem CID15625
Molecular FormulaC12H4Cl4O2
Molecular Weight321.97 g/mol
Exact Mass319.90
IUPAC Name2,3,7,8-tetrachlorodibenzo-p-dioxin
SMILESClc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChIInChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
InChIKeyHGUFODBRKLSHSI-UHFFFAOYSA-N
XLogP6.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.97
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrachlorodibenzo-p-dioxin?
The IUPAC name of 2,3,7,8-tetrachlorodibenzo-p-dioxin (CID 15625) is 2,3,7,8-tetrachlorodibenzo-p-dioxin.
What is the SMILES notation for 2,3,7,8-tetrachlorodibenzo-p-dioxin?
The canonical SMILES for 2,3,7,8-tetrachlorodibenzo-p-dioxin is Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2.
What is the InChIKey of 2,3,7,8-tetrachlorodibenzo-p-dioxin?
The InChIKey is HGUFODBRKLSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H.
What are the key properties of 2,3,7,8-tetrachlorodibenzo-p-dioxin?
2,3,7,8-tetrachlorodibenzo-p-dioxin has a molecular weight of 321.97 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetrachlorodibenzo-p-dioxin is sourced from PubChem (CID 15625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).