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Raloxifene N-oxide
195454-31-0 | DTXSID50173218

Searched by CAS-RN: Found 1 result for '195454-31-0'.

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Intrinsic Properties

Molecular Formula: C28H27NO5S

Average Mass: 489.59 g/mol

Monoisotopic Mass: 489.160994 g/mol

Structural Identifiers

IUPAC Name: [6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(1-oxo-1lambda5-piperidin-1-yl)ethoxy]phenyl}methanone

SMILES: OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCC[N+]3([O-])CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

InChI String: InChI=1S/C28H27NO5S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)34-17-16-29(33)14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

InChIKey: KNADIZJVEMEXLS-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/DTXSID50173218 (accessed April 22, 2018), Raloxifene N-oxide

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

-

4.26 (5)

-

4.24

-

2.75 to 5.32

-

Water Solubility

-

3.35e-04 (3)

-

1.47e-05

-

1.86e-07 to 9.90e-04

mol/L

Melting Point

-

256 (4)

-

240

-

195 to 350

°C

Boiling Point

-

534 (3)

-

472

-

319 to 812

°C

Vapor Pressure

-

2.24e-09 (2)

-

2.24e-09

-

5.47e-13 to 4.49e-09

mmHg

LogKoa: Octanol-Air

-

9.69 (1)

- - - - -

Henry's Law

-

1.24e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.26 (5)

4.24

2.75 to 5.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.32

Not Available

Not Available

NICEATM

2.75

Not Available

Available

ACD/Labs Consensus

3.68

Not Available

Not Available

ACD/Labs

5.30

Not Available

Not Available

OPERA

4.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.35e-04 (3)

1.47e-05

1.86e-07 to 9.90e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.86e-07 mol/L

Not Available

Not Available

NICEATM

9.90e-04 mol/L

Not Available

Available

OPERA

1.47e-05 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

256 (4)

240

195 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

195 °C

Not Available

Available

OPERA

245 °C

OPERA Model Report

Available

TEST

234 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

534 (3)

472

319 to 812

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

812 °C

Not Available

Not Available

NICEATM

319 °C

Not Available

Available

OPERA

472 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.24e-09 (2)

2.24e-09

5.47e-13 to 4.49e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.47e-13 mmHg

Not Available

Available

OPERA

4.49e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.69

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.24e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.24e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

160000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.94e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

58.4 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.20e-01 (1)

- - - -

days

Bioconcentration Factor

-

25.6 (2)

-

25.6

-

3.28e-03 to 51.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

160000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

160000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.94e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.94e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

58.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

58.4 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.20e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.20e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

25.6 (2)

25.6

3.28e-03 to 51.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.28e-03

Not Available

Available

OPERA

51.2

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Raloxifene N-oxide
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(1-oxo-1lambda5-piperidin-1-yl)ethoxy]phenyl}methanone
Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-oxido-1-piperidinyl)ethoxy]phenyl]-
195454-31-0 Active CAS-RN
UNII-X1BRV5W297 FDA Registry Number
(6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone N-oxide
Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-oxido-1-piperidinyl)ethoxy)phenyl)-
Raloxifene related compound C
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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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