ACD/Labs01122410052D

 21 22  0  0  0  0  0  0  0  0  1 V2000
   10.4220  -11.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2702  -10.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2702   -9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738   -9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738  -10.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256  -11.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774  -10.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774   -9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1811   -9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1811  -10.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292  -11.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292  -12.9919    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.3329   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4847   -9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4847  -10.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6365   -9.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256   -9.0019    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -7.6719    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184   -9.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <ID>
CHEBI:40021

> <NAME>
tiratricol

> <DEFINITION>
A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)acetic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxy-3-iodophenoxy group. It is a thyroid hormone analogue that has been used in the treatment of thyroid hormone resistance syndrome.

> <STAR>
3

> <SYNONYM>
triiodothyroacetic acid; TRIAC; T3A; [(4-hydroxy-3-iodo-4-phenoxy)-3,5-diiodophenyl]acetic acid; 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic acid; 3,3',5-triiodothyroacetic acid; 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

> <IUPAC_NAME>
[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

> <INN>
tiratricolum; tiratricol; tiratricol; tiratricol

> <BRAND_NAME>
Triax; Tiracana; Teatrois; Nidolin; Emcitate

> <FORMULA>
C14H9I3O4

> <MASS>
621.935

> <MONOISOTOPIC_MASS>
621.76349

> <CHARGE>
0

> <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1

> <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)

> <INCHIKEY>
UOWZUVNAGUAEQC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
51-24-1

> <DRUGBANK_ACCESSION>
DB03604

> <KEGG_DRUG_ACCESSION>
D07214

> <LINCS_ACCESSION>
LSM-5706

> <PDBECHEM_ACCESSION>
4HY

> <WIKIPEDIA_ACCESSION>
Tiratricol

> <PUBMED_CITATION>
12059130; 12660410; 15148977; 1517383; 18715309; 18844678; 21803722; 33171841; 34174920; 36565029; 36883873; 37088711; 3783484; 37879570; 3810549; 6232590; 9215287

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