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3,3'-Diiodothyronine-4-sulfate
64192-57-0 | DTXSID50214397

Searched by CAS-RN: Found 1 result for '64192-57-0'.

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Intrinsic Properties

Molecular Formula: C15H13I2NO7S

Average Mass: 605.14 g/mol

Monoisotopic Mass: 604.850210 g/mol

Structural Identifiers

IUPAC Name: 3-Iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine

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

InChI String: InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1

InChIKey: NBAZIIRGURJZJA-LBPRGKRZSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID50214397 (accessed July 22, 2018), 3,3'-Diiodothyronine-4-sulfate

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.84 (5)

-

1.51

-

-0.700 to 4.40

-

Water Solubility

-

4.16e-04 (4)

-

5.93e-05

-

8.25e-06 to 1.54e-03

mol/L

Density

-

2.49 (2)

-

2.49

-

2.18 to 2.81

g/cm^3

Melting Point

-

244 (4)

-

223

-

190 to 341

°C

Boiling Point

-

477 (4)

-

446

-

281 to 733

°C

Surface Tension

-

79.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.23e-09 (2)

-

2.23e-09

-

6.79e-14 to 4.45e-09

mmHg

LogKoa: Octanol-Air

-

9.40 (1)

- - - - -

Henry's Law

-

8.11e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

110 (1)

- - - -

cm^3

Molar Volume

-

278 (1)

- - - -

cm^3

Polarizability

-

43.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.84 (5)

1.51

-0.700 to 4.40

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.700

Not Available

Not Available

NICEATM

7.77e-01

Not Available

Available

ACD/Labs Consensus

1.51

Not Available

Not Available

ACD/Labs

4.40

Not Available

Not Available

OPERA

3.22

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.16e-04 (4)

5.93e-05

8.25e-06 to 1.54e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.25e-06 mol/L

Not Available

Not Available

NICEATM

5.91e-05 mol/L

Not Available

Available

OPERA

5.95e-05 mol/L

OPERA Model Report

Available

TEST

1.54e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.49 (2)

2.49

2.18 to 2.81

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.18 g/cm^3

Not Available

Not Available

TEST

2.81 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

244 (4)

223

190 to 341

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

341 °C

Not Available

Not Available

NICEATM

213 °C

Not Available

Available

OPERA

190 °C

OPERA Model Report

Available

TEST

233 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

477 (4)

446

281 to 733

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

733 °C

Not Available

Not Available

NICEATM

351 °C

Not Available

Available

OPERA

281 °C

OPERA Model Report

Available

TEST

541 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

79.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

79.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.23e-09 (2)

2.23e-09

6.79e-14 to 4.45e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.79e-14 mmHg

Not Available

Available

OPERA

4.45e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.11e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.11e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

278 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

278 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

516 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.93e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.87e-01 (1)

- - - -

days

Bioconcentration Factor

-

249 (2)

-

249

-

4.39 to 494

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

516 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

516 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.93e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.93e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.87e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.87e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

249 (2)

249

4.39 to 494

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

494

Not Available

Available

OPERA

4.39

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3,3'-Diiodothyronine-4-sulfate
3-Iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine
L-Tyrosine, 3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-
64192-57-0 Active CAS-RN
3,3'-T2 Sulfate
3,3'-T2S
3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine
3,3'-diiodo-L-thyronine sulfate
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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