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Iguratimod
123663-49-0 | DTXSID0048971

Searched by CAS-RN: Found 1 result for '123663-49-0'.

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Intrinsic Properties

Molecular Formula: C17H14N2O6S

Average Mass: 374.37 g/mol

Monoisotopic Mass: 374.057257 g/mol

Structural Identifiers

IUPAC Name: N-{7-[(Methanesulfonyl)amino]-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl}formamide

SMILES: CS(=O)(=O)NC1=CC2=C(C=C1OC1=CC=CC=C1)C(=O)C(NC=O)=CO2

InChI String: InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)

InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-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/DTXSID0048971 (accessed July 23, 2018), Iguratimod

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.69 (5)

-

1.83

-

9.46e-01 to 2.07

-

Water Solubility

-

8.59e-04 (4)

-

8.53e-04

-

1.37e-05 to 1.72e-03

mol/L

Density

-

1.47 (2)

-

1.47

-

1.43 to 1.52

g/cm^3

Flash Point

-

292 (2)

-

292

-

279 to 305

°C

Melting Point

-

223 (4)

-

218

-

196 to 258

°C

Boiling Point

-

446 (4)

-

445

-

296 to 596

°C

Surface Tension

-

72.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.52e-11 (4)

-

4.72e-11

-

1.80e-13 to 1.66e-10

mmHg

LogKoa: Octanol-Air

-

9.54 (1)

- - - - -

Henry's Law

-

4.74e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

92.3 (1)

- - - -

cm^3

Molar Volume

-

246 (1)

- - - -

cm^3

Polarizability

-

36.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.69 (5)

1.83

9.46e-01 to 2.07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.07

Not Available

Not Available

NICEATM

9.46e-01

Not Available

Available

ACD/Labs Consensus

1.65

Not Available

Not Available

ACD/Labs

1.83

Not Available

Not Available

OPERA

1.95

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.59e-04 (4)

8.53e-04

1.37e-05 to 1.72e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.00e-04 mol/L

Not Available

Not Available

NICEATM

1.51e-03 mol/L

Not Available

Available

TEST

1.37e-05 mol/L

TEST Report

Not Available

OPERA

1.72e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.47 (2)

1.47

1.43 to 1.52

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52 g/cm^3

Not Available

Not Available

TEST

1.43 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

292 (2)

292

279 to 305

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

305 °C

Not Available

Not Available

TEST

279 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

223 (4)

218

196 to 258

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

258 °C

Not Available

Not Available

NICEATM

196 °C

Not Available

Available

TEST

215 °C

TEST Report

Not Available

OPERA

222 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

446 (4)

445

296 to 596

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

596 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

581 °C

Not Available

Not Available

OPERA

296 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

72.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.52e-11 (4)

4.72e-11

1.80e-13 to 1.66e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.30e-12 mmHg

Not Available

Available

ACD/Labs

1.80e-13 mmHg

Not Available

Not Available

TEST

8.71e-11 mmHg

TEST Report

Not Available

OPERA

1.66e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.54

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.74e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

92.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

246 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

246 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

312 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.69e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.49 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.70e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.71 (3)

-

3.67

-

2.75 to 4.72

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

312 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

312 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.49 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.70e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.71 (3)

3.67

2.75 to 4.72

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.67

Not Available

Available

TEST

2.75

TEST Report

Not Available

OPERA

4.72

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Iguratimod
N-{7-[(Methanesulfonyl)amino]-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl}formamide
Methanesulfonamide, N-[3-(formylamino)-4-oxo-6-phenoxy-4H-1-benzopyran-7-yl]-
123663-49-0 Active CAS-RN
T 614
3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one
UNII-4IHY34Y2NV FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2590th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.39e-07

2.71e-05

Ages 12-19

3.37e-07

1.92e-05

Ages 20-65

2.30e-07

2.84e-05

Ages 65+

2.79e-07

1.48e-05

BMI > 30

2.48e-07

1.62e-05

BMI < 30

2.94e-07

2.14e-05

Repro. Age Females

2.83e-07

1.58e-05

Females

2.54e-07

1.71e-05

Males

2.54e-07

1.85e-05

Total

2.57e-07

2.83e-05

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Executive Summary

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