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trans-Tramadol hydrochloride
73806-49-2 | DTXSID60224225

Searched by CAS-RN: Found 1 result for '73806-49-2'.

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Intrinsic Properties

Molecular Formula: C16H26ClNO2

Average Mass: 299.84 g/mol

Monoisotopic Mass: 299.165207 g/mol

Structural Identifiers

IUPAC Name: (1R,2S)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol--hydrogen chloride (1/1)

SMILES: Cl.COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@H]1CN(C)C

InChI String: InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16-;/m0./s1

InChIKey: PPKXEPBICJTCRU-DMLYUBSXSA-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/DTXSID60224225 (accessed June 21, 2018), trans-Tramadol 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

-

2.44 (4)

-

2.48

-

2.24 to 2.54

-

Water Solubility

-

3.03e-02 (3)

-

1.26e-03

-

3.99e-04 to 8.94e-02

mol/L

Density

-

1.04 (2)

-

1.04

-

1.03 to 1.05

g/cm^3

Flash Point

-

170 (2)

-

170

-

151 to 189

°C

Melting Point

-

117 (3)

-

94.8

-

73.4 to 184

°C

Boiling Point

-

324 (4)

-

309

-

291 to 388

°C

Surface Tension

-

40.3 (2)

-

40.3

-

39.7 to 40.9

dyn/cm

Thermal Conductivity

-

143 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.08e-06 (4)

-

2.66e-06

-

2.87e-07 to 2.27e-05

mmHg

Viscosity

-

17.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.94 (1)

- - - - -

Henry's Law

-

1.17e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

78.0 (1)

- - - -

cm^3

Molar Volume

-

251 (1)

- - - -

cm^3

Polarizability

-

30.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.44 (4)

2.48

2.24 to 2.54

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.24

Not Available

Available

ACD/Labs Consensus

2.54

Not Available

Not Available

ACD/Labs

2.51

Not Available

Not Available

OPERA

2.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.03e-02 (3)

1.26e-03

3.99e-04 to 8.94e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.94e-02 mol/L

Not Available

Available

OPERA

3.99e-04 mol/L

OPERA Model Report

Available

TEST

1.26e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.03 to 1.05

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.05 g/cm^3

Not Available

Not Available

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

170 (2)

170

151 to 189

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

189 °C

Not Available

Not Available

TEST

151 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

117 (3)

94.8

73.4 to 184

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

73.4 °C

Not Available

Available

OPERA

184 °C

OPERA Model Report

Available

TEST

94.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

324 (4)

309

291 to 388

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

299 °C

Not Available

Available

ACD/Labs

388 °C

Not Available

Not Available

OPERA

291 °C

OPERA Model Report

Available

TEST

318 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.3 (2)

40.3

39.7 to 40.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.7 dyn/cm

Not Available

Not Available

TEST

40.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

143 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

143 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.08e-06 (4)

2.66e-06

2.87e-07 to 2.27e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.27e-05 mmHg

Not Available

Available

ACD/Labs

1.02e-06 mmHg

Not Available

Not Available

OPERA

2.87e-07 mmHg

OPERA Model Report

Available

TEST

4.31e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

17.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

17.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.94

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.17e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.17e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

78.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

78.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

251 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

251 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

568 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.28 (1)

- - - -

days

Bioconcentration Factor

-

5910 (3)

-

109

-

9.62 to 17600

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

568 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

568 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

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.28 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5910 (3)

109

9.62 to 17600

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

17600

Not Available

Available

OPERA

9.62

OPERA Model Report

Available

TEST

109

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
trans-Tramadol hydrochloride
(1R,2S)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol--hydrogen chloride (1/1)
Cyclohexanol, 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-, (1R,2S)-, hydrochloride (1:1)
73806-49-2 Active CAS-RN
trans-Tramadol HCl
UNII-5S5NK3Y57M 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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