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Metoprolol
51384-51-1 | DTXSID2023309

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID2023309'.

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Intrinsic Properties

Molecular Formula: C15H25NO3

Average Mass: 267.369 g/mol

Monoisotopic Mass: 267.183444 g/mol

Structural Identifiers

IUPAC Name: 1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol

SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

InChI String: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

InChIKey: IUBSYMUCCVWXPE-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/DTXSID2023309 (accessed April 24, 2018), Metoprolol

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

mixture of (2R,S) isomers

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.88 (1)

1.78 (5)

-

1.79

1.88

1.63 to 1.96

-

Water Solubility

6.32e-02 (1)

1.45e-01 (4)

-

2.96e-02

6.32e-02

1.79e-02 to 5.02e-01

mol/L

Density

-

1.03 (2)

-

1.03

-

1.03 to 1.04

g/cm^3

Flash Point

-

200 (2)

-

200

-

195 to 206

°C

Melting Point

-

87.7 (4)

-

84.8

-

65.2 to 116

°C

Boiling Point

-

348 (5)

-

362

-

304 to 399

°C

Surface Tension

-

38.7 (2)

-

38.7

-

37.1 to 40.3

dyn/cm

Thermal Conductivity

-

157 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.41e-06 (4)

-

8.97e-07

-

4.52e-07 to 3.39e-06

mmHg

Viscosity

-

41.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.40 (1)

- - - - -

Henry's Law

-

1.26e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

77.1 (1)

- - - -

cm^3

Molar Volume

-

259 (1)

- - - -

cm^3

Polarizability

-

30.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.88 (1)

-

1.88

Predicted

1.78 (5)

1.79

1.63 to 1.96

Experimental

Source

Result

PhysPropNCCT

1.88

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.69

Not Available

Not Available

NICEATM

1.63

Not Available

Available

ACD/Labs Consensus

1.85

Not Available

Not Available

ACD/Labs

1.79

Not Available

Not Available

OPERA

1.96

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

6.32e-02 (1)

-

6.32e-02

Predicted

1.45e-01 (4)

2.96e-02

1.79e-02 to 5.02e-01

Experimental

Source

Result

PhysPropNCCT

6.32e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.79e-02 mol/L

Not Available

Not Available

NICEATM

5.02e-01 mol/L

Not Available

Available

OPERA

3.69e-02 mol/L

OPERA Model Report

Available

TEST

2.23e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

1.03 to 1.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.03 g/cm^3

Not Available

Not Available

TEST

1.04 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

200 (2)

200

195 to 206

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

195 °C

Not Available

Not Available

TEST

206 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

87.7 (4)

84.8

65.2 to 116

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

116 °C

Not Available

Not Available

NICEATM

77.1 °C

Not Available

Available

TEST

65.2 °C

TEST Report

Not Available

OPERA

92.6 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

348 (5)

362

304 to 399

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

362 °C

Not Available

Not Available

NICEATM

304 °C

Not Available

Available

ACD/Labs

399 °C

Not Available

Not Available

TEST

362 °C

TEST Report

Not Available

OPERA

311 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.7 (2)

38.7

37.1 to 40.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.1 dyn/cm

Not Available

Not Available

TEST

40.3 dyn/cm

TEST Report

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

1.41e-06 (4)

8.97e-07

4.52e-07 to 3.39e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.39e-06 mmHg

Not Available

Available

ACD/Labs

4.52e-07 mmHg

Not Available

Not Available

TEST

1.30e-06 mmHg

TEST Report

Not Available

OPERA

4.98e-07 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

41.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

41.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.26e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

77.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

259 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

259 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1280 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.58e-01 (1)

- - - -

days

Bioconcentration Factor

-

25.1 (3)

-

25.1

-

17.2 to 32.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1280 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-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

6.58e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.58e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

25.1 (3)

25.1

17.2 to 32.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

25.1

Not Available

Available

TEST

32.9

TEST Report

Not Available

OPERA

17.2

OPERA Model Report

Available

Found 37 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Metoprolol
1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol
2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-
51384-51-1 Active CAS-RN
2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-
(.+-.)-Metoprolol
(RS)-Metoprolol
1-(isopropilamino)-3-[4-(2-metoxietil)fenoxi]propan-2-ol
1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propane-2-ol
1-[4-(2-Methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-2-propanol
1-Isopropylamino-3-[4-(2-methoxyethyl)phenoxy]-2-propanol
Beatrolol
dl-Metoprolol
Meijoprolol
Metocard
Metohexal
Seroken
Spesicor
EINECS 257-166-4
UNII-GEB06NHM23 FDA Registry Number
Neobloc
Loresor
(+/-)-Metoprolol
Lopresor
Lopresoretic
Lopressor
Metoprolol succinate
Metoprolol tartrate
Metoprololum
Preblok
Presolol
Seloken
Toprol-XL
{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine
37350-58-6 Deleted CAS-RN
54163-88-1 Deleted CAS-RN
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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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