1,2,3,4,7,8-hexachlorodibenzofuran

C12H2Cl6O — CID 146020035

IUPAC1,2,3,4,7,8-hexachlorodibenzofuran
SMILESCl[13c]1[13cH]c2o[13c]3[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]3[13c]2[13cH][13c]1Cl
InChIInChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H/i1+1,2+1,3+1,4+1,5+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyLVYBAQIVPKCOEE-GAGNOEBZSA-N
MW385.78 g/mol
LogP7.51
Rot. Bonds

About 1,2,3,4,7,8-hexachlorodibenzofuran

1,2,3,4,7,8-hexachlorodibenzofuran (PubChem CID 146020035) has the molecular formula C12H2Cl6O and a molecular weight of 385.78 g/mol. Its IUPAC name is 1,2,3,4,7,8-hexachlorodibenzofuran.

Molecular Properties

Compound Name1,2,3,4,7,8-hexachlorodibenzofuran
PubChem CID146020035
Molecular FormulaC12H2Cl6O
Molecular Weight385.78 g/mol
Exact Mass382.86
IUPAC Name1,2,3,4,7,8-hexachlorodibenzofuran
SMILESCl[13c]1[13cH]c2o[13c]3[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]3[13c]2[13cH][13c]1Cl
InChIInChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H/i1+1,2+1,3+1,4+1,5+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyLVYBAQIVPKCOEE-GAGNOEBZSA-N
XLogP7.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.78
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,3,4,7,8-hexachlorodibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8-hexachlorodibenzofuran?
The IUPAC name of 1,2,3,4,7,8-hexachlorodibenzofuran (CID 146020035) is 1,2,3,4,7,8-hexachlorodibenzofuran.
What is the SMILES notation for 1,2,3,4,7,8-hexachlorodibenzofuran?
The canonical SMILES for 1,2,3,4,7,8-hexachlorodibenzofuran is Cl[13c]1[13cH]c2o[13c]3[13c](Cl)[13c](Cl)[13c](Cl)[13c](Cl)[13c]3[13c]2[13cH][13c]1Cl.
What is the InChIKey of 1,2,3,4,7,8-hexachlorodibenzofuran?
The InChIKey is LVYBAQIVPKCOEE-GAGNOEBZSA-N. The full InChI is InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H/i1+1,2+1,3+1,4+1,5+1,7+1,8+1,9+1,10+1,11+1,12+1.
What are the key properties of 1,2,3,4,7,8-hexachlorodibenzofuran?
1,2,3,4,7,8-hexachlorodibenzofuran has a molecular weight of 385.78 g/mol, XLogP of 7.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,8-hexachlorodibenzofuran is sourced from PubChem (CID 146020035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).