HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,4,6-Triiodoresorcinol
Riodoxol · 2,4,6-triiodoresorcinol · 2，4，6-Triodo-l，3-benzenid · 2,4,6-TRIIODO-1,3-BENZENEDIOL · 2,4,6-Triiodobenzene-1,3-diol · Resorcinol Impurity 1（Riodoxol） · 1,3-Benzenediol, 2,4,6-triiodo- · 2,4,6-Triiodoresorcinol USP/EP/BP
Identifiers & Physical Properties
| CAS No. | 19403-92-0 |
|---|---|
| Molecular formula | C6H3I3O2 |
| Average molar mass | 487.8 g/mol |
| Monoisotopic mass | 487.72672334 g/mol |
| SMILES | Oc1c(I)cc(I)c(O)c1I |
| InChIKey | XKFZYVWWXHCHIX-UHFFFAOYSA-N |
| PubChem CID | 152256 |
| ChEMBL | CHEMBL4303312 |
| ChEBI | CHEBI:135788 |
| EC No. | 830-425-4 |
| DTXSID | DTXSID20173023 |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 40.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 130 |
| LogP (partition coefficient) | 1.68 |
| Melting point | 144 °C |
| Boiling point | 267.3±40.0 °C(Predicted) |
| Density | 3.198±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C(protect from light) |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 5.96±0.28(Predicted) |
| Color | Brown |
| InChI | InChI=1S/C6H3I3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H |
| InChIKey | XKFZYVWWXHCHIX-UHFFFAOYSA-N |
| SMILES | C1(O)=C(I)C=C(I)C(O)=C1I |
| FDA UNII | RA62C2YQOZ |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Hazard class | IRRITANT |
| Toxicity | mouse,LD50,oral,4578mg/kg (4578mg/kg),Drugs of the Future. Vol. 10, Pg. 35, 1985. |
Safety & Regulations
| GHS classification | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Toxicity | mouse,LD50,oral,4578mg/kg (4578mg/kg),Drugs of the Future. Vol. 10, Pg. 35, 1985. |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard class | IRRITANT |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
2,4,6-Triiodoresorcinol is a iodinated derivative of Resorcinol (R144700), a benzene derivative used as keratolytic and antiseborrheic. Also used in veterinary medicine as a topical antipruritic and antiseptic (has been used as intestinal antiseptic).