chempirical

Triac

C14H9I3O4CAS 51-24-1621.94 g/mol

Open in Covalent MOL file
OHOIOOHII
Aryl halideCarboxylic acidEtherPhenol

Properties

Molecular formula
C14H9I3O4
Molar mass
621.94 g/mol
Exact mass
621.7635 Da
Melting point
181.5 °C
logP
4.63Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Identifiers

CAS number
51-24-1
SMILES
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey
UOWZUVNAGUAEQC-UHFFFAOYSA-N
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)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Benzeneacetic acid, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-
  • Thyroacetic acid, 3,3′,5-triiodo-
  • Acetic acid, [4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-
  • 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic acid
  • 3,3′,5-Triiodothyroacetic acid
  • [(4-Hydroxy-3-iodo-4-phenoxy)-3,5-diiodophenyl]acetic acid
  • T3A
  • Triacana
  • Tiratricol
  • Nidolin
  • 2-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

Work with Triac

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tetraiodothyroacetic acid67-30-170 % similar Triiodothyronine6893-02-362 % similar Liothyronine sodium55-06-154 % similar 3,3′-Diiodo-L-thyronine4604-41-548 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-345 % similar Diiodothyronine1041-01-645 % similar Homovanillic acid306-08-144 % similar 3-Chloro-4-hydroxyphenylacetic acid33697-81-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook