1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin

C12H5Cl3O2 — CID 38253

IUPAC1,2,4-trichlorodibenzo-p-dioxin
SMILESC1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl
InChIInChI=1S/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H
InChIKeyHRVUKLBFRPWXPJ-UHFFFAOYSA-N
MW287.50 g/mol
LogP4.90
Rot. Bonds

About 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin

1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin (PubChem CID 38253) has the molecular formula C12H5Cl3O2 and a molecular weight of 287.50 g/mol. Its IUPAC name is 1,2,4-trichlorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin
PubChem CID38253
Molecular FormulaC12H5Cl3O2
Molecular Weight287.50 g/mol
Exact Mass285.94
IUPAC Name1,2,4-trichlorodibenzo-p-dioxin
SMILESC1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl
InChIInChI=1S/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H
InChIKeyHRVUKLBFRPWXPJ-UHFFFAOYSA-N
XLogP4.90
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity289

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Triclosan
CID 5564
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
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

Frequently Asked Questions

What is the IUPAC name of 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin?
The IUPAC name of 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin (CID 38253) is 1,2,4-trichlorodibenzo-p-dioxin.
What is the SMILES notation for 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin?
The canonical SMILES for 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin is C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl.
What is the InChIKey of 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin?
The InChIKey is HRVUKLBFRPWXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H.
What are the key properties of 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin?
1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin has a molecular weight of 287.50 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-Trichlorodibenzo(b,e)(1,4)dioxin is sourced from PubChem (CID 38253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).