1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin

C12H2Cl6O2 — CID 42540

IUPAC1,2,3,6,7,8-hexachlorodibenzo-p-dioxin
SMILESC1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl
InChIInChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H
InChIKeyYCLUIPQDHHPDJJ-UHFFFAOYSA-N
MW390.90 g/mol
LogP7.40
Rot. Bonds

About 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin

1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin (PubChem CID 42540) has the molecular formula C12H2Cl6O2 and a molecular weight of 390.90 g/mol. Its IUPAC name is 1,2,3,6,7,8-hexachlorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin
PubChem CID42540
Molecular FormulaC12H2Cl6O2
Molecular Weight390.90 g/mol
Exact Mass389.82
IUPAC Name1,2,3,6,7,8-hexachlorodibenzo-p-dioxin
SMILESC1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl
InChIInChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H
InChIKeyYCLUIPQDHHPDJJ-UHFFFAOYSA-N
XLogP7.40
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity338

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.90
LogP ≤ 57.40
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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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
1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
CID 38251
1,2,3,7,8,9-HEXACHLORODIBENZO-p-DIOXIN
CID 29575
1,2,7,8-Tetrachlorodibenzo-p-dioxin
CID 36934
1,2,3,4-Tetrachlorodibenzo-P-dioxin
CID 35454
2,7-Dichlorodibenzo-P-dioxin
CID 36613
2,3,7-Trichlorodibenzo(b,e)(1,4)dioxin
CID 36614
1,3,7,8-Tetrachlorodibenzo-P-dioxin
CID 39732
1,7,8-Trichlorodibenzo-P-dioxin
CID 115206

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin?
The IUPAC name of 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin (CID 42540) is 1,2,3,6,7,8-hexachlorodibenzo-p-dioxin.
What is the SMILES notation for 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin?
The canonical SMILES for 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin is C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl.
What is the InChIKey of 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin?
The InChIKey is YCLUIPQDHHPDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H.
What are the key properties of 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin?
1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin has a molecular weight of 390.90 g/mol, XLogP of 7.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin is sourced from PubChem (CID 42540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).