benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H8Cl6O9 — CID 174909586

IUPACbenzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C9H2Cl6O3.C9H6O6/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-2H;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBUSWQBDLQYEKHG-UHFFFAOYSA-N
MW580.97 g/mol
LogP3.93
Rot. Bonds3

About benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 174909586) has the molecular formula C18H8Cl6O9 and a molecular weight of 580.97 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID174909586
Molecular FormulaC18H8Cl6O9
Molecular Weight580.97 g/mol
Exact Mass577.83
IUPAC Namebenzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C9H2Cl6O3.C9H6O6/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-2H;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBUSWQBDLQYEKHG-UHFFFAOYSA-N
XLogP3.93
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.97
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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 benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 174909586) is benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BUSWQBDLQYEKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl6O3.C9H6O6/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-2H;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 580.97 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 174909586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).