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Cilansetron Hydrochloride
209859-87-0 | DTXSID90175195

Searched by CAS-RN: Found 1 result for '209859-87-0'.

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Intrinsic Properties

Molecular Formula: C20H24ClN3O2

Average Mass: 373.88 g/mol

Monoisotopic Mass: 373.155705 g/mol

Structural Identifiers

IUPAC Name: (10R)-10-[(2-Methyl-1H-imidazol-1-yl)methyl]-5,6,9,10-tetrahydro-4H-pyrido[3,2,1-jk]carbazol-11(8H)-one--hydrogen chloride--water (1/1/1)

SMILES: O.Cl.CC1=NC=CN1C[C@H]1CCC2=C(C3=CC=CC4=C3N2CCC4)C1=O

InChI String: InChI=1S/C20H21N3O.ClH.H2O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16;;/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3;1H;1H2/t15-;;/m1../s1

InChIKey: JXQUEAGLZNCBHC-QCUBGVIVSA-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/DTXSID90175195 (accessed May 27, 2018), Cilansetron Hydrochloride

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

-

2.52 (4)

-

2.95

-

7.49e-01 to 3.42

-

Water Solubility

-

3.81e-05 (3)

-

1.71e-05

-

1.08e-07 to 9.70e-05

mol/L

Density

-

1.31 (1)

- - - -

g/cm^3

Flash Point

-

299 (2)

-

299

-

281 to 317

°C

Melting Point

-

167 (3)

-

164

-

161 to 177

°C

Boiling Point

-

422 (4)

-

389

-

312 to 601

°C

Vapor Pressure

-

3.73e-09 (4)

-

2.04e-09

-

2.21e-14 to 1.09e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

7.95e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.52 (4)

2.95

7.49e-01 to 3.42

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.49e-01

Not Available

Available

ACD/Labs Consensus

3.24

Not Available

Not Available

ACD/Labs

2.65

Not Available

Not Available

OPERA

3.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.81e-05 (3)

1.71e-05

1.08e-07 to 9.70e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.08e-07 mol/L

Not Available

Available

OPERA

9.70e-05 mol/L

OPERA Model Report

Available

TEST

1.71e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

299 (2)

299

281 to 317

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

317 °C

Not Available

Not Available

TEST

281 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

167 (3)

164

161 to 177

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

177 °C

Not Available

Available

OPERA

161 °C

OPERA Model Report

Available

TEST

164 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

422 (4)

389

312 to 601

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

312 °C

Not Available

Available

ACD/Labs

601 °C

Not Available

Not Available

OPERA

335 °C

OPERA Model Report

Available

TEST

442 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.73e-09 (4)

2.04e-09

2.21e-14 to 1.09e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.69e-09 mmHg

Not Available

Available

ACD/Labs

2.21e-14 mmHg

Not Available

Not Available

OPERA

2.38e-09 mmHg

OPERA Model Report

Available

TEST

1.09e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.95e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.95e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1160000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.34e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.97 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.82 (1)

- - - -

days

Bioconcentration Factor

-

25.6 (3)

-

26.3

-

23.6 to 26.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1160000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1160000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.34e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.97 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.97 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.82 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

25.6 (3)

26.3

23.6 to 26.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

26.3

Not Available

Available

OPERA

23.6

OPERA Model Report

Available

TEST

26.9

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Cilansetron Hydrochloride
(10R)-10-[(2-Methyl-1H-imidazol-1-yl)methyl]-5,6,9,10-tetrahydro-4H-pyrido[3,2,1-jk]carbazol-11(8H)-one--hydrogen chloride--water (1/1/1)
4H-Pyrido[3,2,1-jk]carbazol-11(8H)-one, 5,6,9,10-tetrahydro-10-[(2-methyl-1H-imidazol-1-yl)methyl]-, (10R)-, hydrochloride, hydrate (1:1:1)
209859-87-0 Active CAS-RN
UNII-40JL785VD0 FDA Registry Number
MIM-6PCAB-11 HCl
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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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