1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin

C16H8Cl4O4 — CID 66898767

IUPAC1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin
SMILESC1=COC=CO1.Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2
InChIInChI=1S/C12H4Cl4O2.C4H4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12;1-2-6-4-3-5-1/h1-4H;1-4H
InChIKeyYPZGWZQKKGWBBO-UHFFFAOYSA-N
MW406.05 g/mol
LogP7.17
Rot. Bonds

About 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin

1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin (PubChem CID 66898767) has the molecular formula C16H8Cl4O4 and a molecular weight of 406.05 g/mol. Its IUPAC name is 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin
PubChem CID66898767
Molecular FormulaC16H8Cl4O4
Molecular Weight406.05 g/mol
Exact Mass403.92
IUPAC Name1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin
SMILESC1=COC=CO1.Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2
InChIInChI=1S/C12H4Cl4O2.C4H4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12;1-2-6-4-3-5-1/h1-4H;1-4H
InChIKeyYPZGWZQKKGWBBO-UHFFFAOYSA-N
XLogP7.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.05
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2,3,7,8-Tetrachlorodibenzo-P-Dioxin
CID 15625
1,2,3,7,8-Pentachlorodibenzo-p-dioxin
CID 38439
Octachlorodibenzo-P-dioxin
CID 18636
1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin
CID 37270
1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin
CID 42540
2,3,7-Trichlorodibenzo(b,e)(1,4)dioxin
CID 36614
1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
CID 38251
1,3,7,8-Tetrachlorodibenzo-P-dioxin
CID 39732
1,2,3,7,8,9-HEXACHLORODIBENZO-p-DIOXIN
CID 29575
1,2,7,8-Tetrachlorodibenzo-p-dioxin
CID 36934
1,7,8-Trichlorodibenzo-P-dioxin
CID 115206
1,2,3,4-Tetrachlorodibenzo-P-dioxin
CID 35454

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin?
The IUPAC name of 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin (CID 66898767) is 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin.
What is the SMILES notation for 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin?
The canonical SMILES for 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin is C1=COC=CO1.Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2.
What is the InChIKey of 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin?
The InChIKey is YPZGWZQKKGWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl4O2.C4H4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12;1-2-6-4-3-5-1/h1-4H;1-4H.
What are the key properties of 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin?
1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin has a molecular weight of 406.05 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin is sourced from PubChem (CID 66898767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).