3,3',5-Triiodothyroacetic acid - CAS 51-24-1
Catalog: |
BB027379 |
Product Name: |
3,3',5-Triiodothyroacetic acid |
CAS: |
51-24-1 |
Synonyms: |
2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid |
IUPAC Name: | 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid |
Description: | Tiratricol (also known as TRIAC or triiodothyroacetic acid) is a thyroid hormone analogue. |
Molecular Weight: | 621.93 |
Molecular Formula: | C14H9I3O4 |
Canonical SMILES: | C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O |
InChI: | InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) |
InChI Key: | UOWZUVNAGUAEQC-UHFFFAOYSA-N |
Boiling Point: | 531.6 ℃ at 760 mmHg |
Melting Point: | >170 ℃ |
Purity: | 97 % |
Density: | 2.466 g/cm3 |
Appearance: | White to off-white solid |
LogP: | 4.62540 |
GHS Hazard Statement: | H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113181152-A | Application of Tiratricol compound in preparation of anti-EV 71 virus medicine | 20210525 |
CN-112336708-A | Application of tiralatrock in treating coxsackie virus infection | 20201117 |
CN-112374984-A | Preparation process of 2-bromo-4-hydroxyanisole | 20201106 |
CN-112420122-A | Method for identifying allosteric site of action of endocrine disruptor and nuclear receptor | 20201104 |
CN-112420122-B | Method for identifying allosteric site of action of endocrine disruptor and nuclear receptor | 20201104 |
PMID | Publication Date | Title | Journal |
33049310 | 20210401 | Evaluation of a multiplexed, multispecies nuclear receptor assay for chemical hazard assessment | Toxicology in vitro : an international journal published in association with BIBRA |
31077750 | 20200901 | Evaluation of a panel of in vitro methods for assessing thyroid receptor β and transthyretin transporter disrupting activities | Reproductive toxicology (Elmsford, N.Y.) |
31566444 | 20190901 | Limited Chemical Structural Diversity Found to Modulate Thyroid Hormone Receptor in the Tox21 Chemical Library | Environmental health perspectives |
29458080 | 20180401 | Transcriptomic and phenotypic profiling in developing zebrafish exposed to thyroid hormone receptor agonists | Reproductive toxicology (Elmsford, N.Y.) |
25455453 | 20150105 | Screening of a chemical library reveals novel PXR-activating pharmacologic compounds | Toxicology letters |
Complexity: | 356 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 621.7635 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 621.7635 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 66.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.5 |
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