ContaminantDB: Triiodothyronine sulfate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:38:29 UTC

Update Date

2026-04-06 13:47:48 UTC

Accession Number

CHEM022523

Identification

Common Name

Triiodothyronine sulfate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid	ChEBI
Triiodothyronine sulfuric ester	ChEBI
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoate	Generator
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulphooxy)phenoxy]phenyl}propanoate	Generator
(2S)-2-Amino-3-{3,5-diiodo-4-[3-iodo-4-(sulphooxy)phenoxy]phenyl}propanoic acid	Generator
Triiodothyronine sulphuric ester	Generator
Triiodothyronine sulfuric acid	Generator
Triiodothyronine sulphate	Generator
Triiodothyronine sulphuric acid	Generator
3,5,3'-triiodo-L-Thyronine 4'-O-sulfate	HMDB
3,5,3'-triiodo-L-Thyronine 4'-O-sulphate	HMDB
3,5,3'-triiodo-L-Thyronine 4-O-sulfate	HMDB
3,5,3'-triiodo-L-Thyronine 4-O-sulphate	HMDB
3-[4-(4-Hydroxy-3-iodophenoxy-4-O-sulfate)-3,5-diiodophenyl]-L-alanine	HMDB
3-[4-(4-Hydroxy-3-iodophenoxy-4-O-sulphate)-3,5-diiodophenyl]-L-alanine	HMDB
O-(4-Hydroxy-3-iodophenyl-4-O-sulfate)-3,5-diiodo-L-tyrosine	HMDB
O-(4-Hydroxy-3-iodophenyl-4-O-sulphate)-3,5-diiodo-L-tyrosine	HMDB
T3S	HMDB
3,3',5-Triiodo-L-thyronine sulfate	HMDB
3,5,3'-Triiodothyronine-4-sulfate	HMDB
Triiodothyronine sulfate	ChEBI
3,3',5-Triiodo-L-thyronine sulfuric acid	Generator, HMDB
3,3',5-Triiodo-L-thyronine sulphate	Generator, HMDB
3,3',5-Triiodo-L-thyronine sulphuric acid	Generator, HMDB

Chemical Formula

C₁₅H₁₂I₃NO₇S

Average Molecular Mass

731.037 g/mol

Monoisotopic Mass

730.747 g/mol

CAS Registry Number

31135-55-4

IUPAC Name

(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

Traditional Name

triiodothyronine sulfate

SMILES

N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O

InChI Identifier

InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1

InChI Key

XBQYQXVJBNDCGY-LBPRGKRZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Diphenylether
3-phenylpropanoic-acid
Phenylsulfate
Diaryl ether
Alpha-amino acid
Amphetamine or derivatives
L-alpha-amino acid
Arylsulfate
Phenoxy compound
Phenol ether
Halobenzene
Aralkylamine
Iodobenzene
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Aryl halide
Aryl iodide
Organic sulfuric acid or derivatives
Amino acid
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organoiodide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aryl sulfate (CHEBI:35432 )
O-sulfoamino acid (CHEBI:35432 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	0.4	ALOGPS
logP	3.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.42 m³·mol⁻¹	ChemAxon
Polarizability	49.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-5013009000-1c6c0500627c3200e1ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q0-0001009700-2d0aab12c337820146f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05n0-0000009100-b7da24544e575f9968e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-0019021000-07517127273a1b5bf2c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0001002900-f22497117ff7d082125a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01rt-1012019200-f905c77e90631dea70e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-9032148000-75e93100ebb30ee89a89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000002900-09c194d1adffdfe3de89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053i-0000009200-d3859140cdd21f699479	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-0000079000-365a6ef91738cc1d24ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-28dbe4926702ec142290	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900012500-24d71655d2f3349b1e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-0dba40d354fa6a5575e0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0003036

FooDB ID

FDB023098

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

2320886

BioCyc ID

Not Available

METLIN ID

1006

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

108983

ChEBI ID

35432

PubChem Compound ID

122196

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Faber J, Busch-Sorensen M, Rogowski P, Kirkegaard C, Siersbaek-Nielsen K, Friis T: Urinary excretion of free and conjugated 3',5'-diiodothyronine and 3,3'-diiodothyronine. J Clin Endocrinol Metab. 1981 Sep;53(3):587-93.

2. LoPresti JS, Nicoloff JT: 3,5,3'-Triiodothyronine (T3) sulfate: a major metabolite in T3 metabolism in man. J Clin Endocrinol Metab. 1994 Mar;78(3):688-92. doi: 10.1210/jcem.78.3.8126143.

Triiodothyronine sulfate (CHEM022523)

Structure for CHEM022523: Triiodothyronine sulfate