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Citalopram
59729-33-8 | DTXSID8022826

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID8022826'.

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Intrinsic Properties

Molecular Formula: C20H21FN2O

Average Mass: 324.399 g/mol

Monoisotopic Mass: 324.163791 g/mol

Structural Identifiers

IUPAC Name: 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1

InChI String: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3

InChIKey: WSEQXVZVJXJVFP-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/DTXSID8022826 (accessed April 24, 2018), Citalopram

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

-

3.08 (5)

-

2.95

-

2.51 to 3.74

-

Water Solubility

-

2.79e-04 (4)

-

7.73e-05

-

2.09e-05 to 9.39e-04

mol/L

Density

-

1.18 (2)

-

1.18

-

1.16 to 1.19

g/cm^3

Flash Point

-

235 (2)

-

235

-

213 to 256

°C

Melting Point

183 (1)

132 (4)

-

127

183

111 to 164

°C

Boiling Point

-

377 (5)

-

370

-

318 to 428

°C

Surface Tension

-

49.9 (1)

- - - -

dyn/cm

Thermal Conductivity

-

157 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.25e-08 (4)

-

3.97e-08

-

1.78e-08 to 1.53e-07

mmHg

Viscosity

-

12.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

4.12e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

92.1 (1)

- - - -

cm^3

Molar Volume

-

273 (1)

- - - -

cm^3

Polarizability

-

36.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.08 (5)

2.95

2.51 to 3.74

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.74

Not Available

Not Available

NICEATM

2.95

Not Available

Available

ACD/Labs Consensus

3.39

Not Available

Not Available

ACD/Labs

2.51

Not Available

Not Available

OPERA

2.82

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.79e-04 (4)

7.73e-05

2.09e-05 to 9.39e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.58e-05 mol/L

Not Available

Not Available

NICEATM

9.39e-04 mol/L

Not Available

Available

OPERA

2.09e-05 mol/L

OPERA Model Report

Available

TEST

5.87e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.18 (2)

1.18

1.16 to 1.19

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.19 g/cm^3

Not Available

Not Available

TEST

1.16 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

235 (2)

235

213 to 256

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

213 °C

Not Available

Not Available

TEST

256 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

183 (1)

-

183

Predicted

132 (4)

127

111 to 164

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

183 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

164 °C

Not Available

Not Available

NICEATM

131 °C

Not Available

Available

TEST

122 °C

TEST Report

Not Available

OPERA

111 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

377 (5)

370

318 to 428

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

418 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

428 °C

Not Available

Not Available

TEST

370 °C

TEST Report

Not Available

OPERA

352 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.9 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

157 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.25e-08 (4)

3.97e-08

1.78e-08 to 1.53e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.09e-08 mmHg

Not Available

Available

ACD/Labs

1.53e-07 mmHg

Not Available

Not Available

TEST

2.84e-08 mmHg

TEST Report

Not Available

OPERA

1.78e-08 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

12.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

12.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.12e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.12e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

92.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

273 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

273 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.69 (1)

- - - -

days

Bioconcentration Factor

-

92.5 (3)

-

71.9

-

20.2 to 185

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

92.5 (3)

71.9

20.2 to 185

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

71.9

Not Available

Available

TEST

185

TEST Report

Not Available

OPERA

20.2

OPERA Model Report

Available

Found 16 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Citalopram
1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-
59729-33-8 Active CAS-RN
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-
(.+-.)-Citalopram
1-(3-Dimethylaminopropyl)-1-(4-fluorophenyl)-5-cyanophthalan
1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
Bonitrile
Nitalapram
1,3-Dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile
EINECS 261-891-1
Citalopramum
UNII-0DHU5B8D6V FDA Registry Number
Perrigo citalopram
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
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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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