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Denatonium
47324-98-1 | DTXSID9043770

Searched by Approved Name: Found 1 result for 'Denatonium- parent'.

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Intrinsic Properties

Molecular Formula: C21H29N2O

Average Mass: 325.475 g/mol

Monoisotopic Mass: 325.227440 g/mol

Structural Identifiers

IUPAC Name: N-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium

SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1

InChI String: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1

InChIKey: ZFQMTVNLDNXRNQ-UHFFFAOYSA-O

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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/DTXSID9043770 (accessed April 22, 2018), Denatonium

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

-

1.31 (5)

-

2.76e-01

-

-0.710 to 4.88

-

Water Solubility

-

2.15e-03 (3)

-

5.20e-04

-

6.09e-06 to 5.94e-03

mol/L

Melting Point

-

180 (4)

-

162

-

122 to 274

°C

Boiling Point

-

437 (3)

-

369

-

310 to 632

°C

Vapor Pressure

-

8.00e-08 (2)

-

8.00e-08

-

2.15e-08 to 1.38e-07

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

2.24e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.31 (5)

2.76e-01

-0.710 to 4.88

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.00

Not Available

Not Available

NICEATM

2.76e-01

Not Available

Available

ACD/Labs Consensus

-0.710

Not Available

Not Available

ACD/Labs

8.50e-02

Not Available

Not Available

OPERA

4.88

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.15e-03 (3)

5.20e-04

6.09e-06 to 5.94e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.20e-04 mol/L

Not Available

Not Available

NICEATM

5.94e-03 mol/L

Not Available

Available

OPERA

6.09e-06 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

180 (4)

162

122 to 274

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

274 °C

Not Available

Not Available

NICEATM

158 °C

Not Available

Available

OPERA

165 °C

OPERA Model Report

Available

TEST

122 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

437 (3)

369

310 to 632

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

632 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

OPERA

369 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.00e-08 (2)

8.00e-08

2.15e-08 to 1.38e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.38e-07 mmHg

Not Available

Available

OPERA

2.15e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.24e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.24e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

868 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.43e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.43 (1)

- - - -

days

Bioconcentration Factor

-

273 (2)

-

273

-

223 to 322

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

868 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

868 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.43e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.43e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.43 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

273 (2)

273

223 to 322

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

322

Not Available

Available

OPERA

223

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Denatonium
N-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-
47324-98-1 Active CAS-RN
UNII-4IK22DF4OU FDA Registry Number
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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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