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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1052-92-2, 3,3',5-triiodothyroacetic acid n,n-diethanolamine (1:1) complex, 3,3',5-tri-iodothyroacetic acid, n-diethanolamine, Nsc 90775, Triiodothyroacetic acid, diethanolamine, Diethanolamine salt of triiodothyroacetic acid

Molecular Formula

C₁₈H₂₀I₃NO₆

Molecular Weight

727.1 g/mol

InChI Key

JMFOCJKHMLCYHF-UHFFFAOYSA-N

1 2D Structure

Diethanolamine Triiodothyroacetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-hydroxyethylamino)ethanol;2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

2.1.2 InChI

InChI=1S/C14H9I3O4.C4H11NO2/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20;6-3-1-5-2-4-7/h1-4,6,18H,5H2,(H,19,20);5-7H,1-4H2

2.1.3 InChI Key

JMFOCJKHMLCYHF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O.C(CO)NCCO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3,3',5-triiodothyroacetic Acid N,n-diethanolamine (1:1) Complex

2.2.2 Depositor-Supplied Synonyms

1. 1052-92-2

2. 3,3',5-triiodothyroacetic Acid N,n-diethanolamine (1:1) Complex

3. 3,3',5-tri-iodothyroacetic Acid, N-diethanolamine

4. Nsc 90775

5. Triiodothyroacetic Acid, Diethanolamine

6. Diethanolamine Salt Of Triiodothyroacetic Acid

7. (4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic Acid Diethanolamine Salt

8. Acetic Acid, (4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, Compd. With 2,2'-iminodiethanol

9. Dtxsid20147002

10. Nsc90775

11. Nsc-90775

12. Acetic Acid, (4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, Diethanolamine Salt

13. 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic Acid, Compd. With 2,2'-iminobis(ethanol) (1:1)

14. Acetic Acid, (4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)-, Compd. With 2,2'-iminodiethanol (1:1)

15. Benzeneacetic Acid, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-, Compd. With 2,2'-iminobis(ethanol) (1:1)

16. 3,5-tri-iodothyroacetic Acid, N-diethanolamine

17. Acetic Acid,5-diiodophenyl]-, Compd. With 2,2'-iminodiethanol (1:1)

18. Benzeneacetic Acid,5-diiodo-, Compd. With 2,2'-iminobis[ethanol] (1:1)

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀I₃NO₆
Molecular Weight	727.1 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	726.8425 g/mol
Monoisotopic Mass	726.8425 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	385
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2