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Atenolol
29122-68-7 | DTXSID2022628

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID2022628'.

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Intrinsic Properties

Molecular Formula: C14H22N2O3

Average Mass: 266.341 g/mol

Monoisotopic Mass: 266.163043 g/mol

Structural Identifiers

IUPAC Name: 2-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

SMILES: CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1

InChI String: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

InChIKey: METKIMKYRPQLGS-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/DTXSID2022628 (accessed April 26, 2018), Atenolol

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

0.16 (1)

4.05e-02 (5)

-

-0.0185

0.16

-0.0831 to 2.37e-01

-

Water Solubility

4.99e-02 (1)

5.43e-02 (4)

-

3.43e-02

4.99e-02

2.57e-03 to 1.46e-01

mol/L

Density

-

1.12 (2)

-

1.12

-

1.11 to 1.13

g/cm^3

Flash Point

-

249 (2)

-

249

-

237 to 261

°C

Melting Point

150 (6)

156 (4)

149

148

146 to 154

142 to 184

°C

Boiling Point

-

391 (5)

-

385

-

297 to 508

°C

Surface Tension

-

45.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

197 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.25e-09 (4)

-

5.87e-10

-

3.82e-11 to 2.78e-08

mmHg

Viscosity

-

204 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.23 (1)

- - - - -

Henry's Law

-

4.35e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

74.3 (1)

- - - -

cm^3

Molar Volume

-

237 (1)

- - - -

cm^3

Polarizability

-

29.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.16 (1)

-

0.16

Predicted

4.05e-02 (5)

-0.0185

-0.0831 to 2.37e-01

Experimental

Source

Result

PhysPropNCCT

0.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.0300

Not Available

Not Available

NICEATM

-0.0831

Not Available

Available

ACD/Labs Consensus

2.37e-01

Not Available

Not Available

ACD/Labs

9.70e-02

Not Available

Not Available

OPERA

-0.0185

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

4.99e-02 (1)

-

4.99e-02

Predicted

5.43e-02 (4)

3.43e-02

2.57e-03 to 1.46e-01

Experimental

Source

Result

PhysPropNCCT

4.99e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.57e-03 mol/L

Not Available

Not Available

NICEATM

1.46e-01 mol/L

Not Available

Available

OPERA

4.84e-02 mol/L

OPERA Model Report

Available

TEST

2.01e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.11 to 1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.13 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

249 (2)

249

237 to 261

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 °C

Not Available

Not Available

TEST

237 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

150 (6)

149

146 to 154

Predicted

156 (4)

148

142 to 184

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

147 °C

Jean-Claude Bradley Open Melting Point Dataset

146 °C

TCI

154 °C

Biosynth

152 °C

LKT Labs

151 °C

PhysPropNCCT

147 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

184 °C

Not Available

Not Available

NICEATM

142 °C

Not Available

Available

TEST

146 °C

TEST Report

Not Available

OPERA

150 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

391 (5)

385

297 to 508

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

439 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

508 °C

Not Available

Not Available

TEST

385 °C

TEST Report

Not Available

OPERA

297 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

197 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

197 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.25e-09 (4)

5.87e-10

3.82e-11 to 2.78e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.07e-11 mmHg

Not Available

Available

ACD/Labs

3.82e-11 mmHg

Not Available

Not Available

TEST

2.78e-08 mmHg

TEST Report

Not Available

OPERA

1.11e-09 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

204 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

204 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.23

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.35e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.35e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

237 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

237 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

302 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.99e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.01e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.95 (3)

-

2.21

-

1.42 to 2.21

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

302 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

302 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.01e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.01e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.95 (3)

2.21

1.42 to 2.21

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.21

Not Available

Available

TEST

2.21

TEST Report

Not Available

OPERA

1.42

OPERA Model Report

Available

Found 136 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Atenolol
2-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide
Benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
29122-68-7 Active CAS-RN
Benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
(.+-.)-Atenolol
(RS)-Atenolol
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide
Acetamide, 2-[p-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]-
Anselol
Antipressan
Apo-Atenolol
Atcardil
Atecard
AteHexal
Atenblock
Atendol
Atereal
Atolmin
Betablok
Betacard
Blokium
Catenol
Catenolol
Coratol
Corotenol
Cuxanorm
DL-Atenolol
Duraatenolol
Evitocor
Farnormin
Felo-Bits
Hypoten
Ibinolo
Internolol
Lotenal
Myocord
Normalol
Normiten
Novaten
Premorine
Prenolol
Prenormine
Seles Beta
Selobloc
Stermin
Tenidon
Teno-basan
Tenoblock
Tenolin
Tenolol
Tenoprin
Tenordin
Tenormin
Tenormine
Tensimin
Ternomin
Vascoten
Vericordin
Wesipin
BRN 2739235
1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol
EINECS 249-451-7
Tenobloc
Atenol Gador
Atenol-Mepha
Blocotenol
2-(4-(2-Hydroxy-3-isopropylaminopropoxy)phenyl)acetamid
Atenololum
UNII-50VV3VW0TI FDA Registry Number
EINECS 262-544-7
2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide
Aircrit
Alinor
Altol
Atenet
Ateni
Atenil
Atenol 1A pharma
Atenol AL
Atenol Atid
Atenol Cophar
Atenol Fecofar
Atenol GNR
Atenol Gador
Atenol Genericon
Atenol Heumann
Atenol MSD
Atenol NM Pharma
Atenol Nordic
Atenol PB
Atenol Quesada
Atenol Stada
Atenol Tika
Atenol Trom
Atenol acis
Atenol ct
Atenol von ct
Atenol-Mepha
Atenol-Wolff
Atenol-ratiopharm
Atenolin
Atenolol (JAN/USP)
Atenolol [USAN:BAN:INN:JAN]
Atenololum [INN-Latin]
Atenomel
Aterol
Betasyn
Betatop Ge
Blocotenol
Cardaxen
Cardiopress
Duratenol
Hipres
Jenatenol
Juvental
Lo-ten
Loten
Myocord
Noten
Oraday
Ormidol
Panapres
Plenacor
Prinorm
Scheinpharm Atenol
Serten
Servitenol
Tenobloc
Tenoretic
Tenormine [French]
Tredol
Unibloc
Uniloc
Xaten
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3719th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.73e-07

2.25e-05

Ages 12-19

2.28e-07

1.30e-05

Ages 20-65

2.02e-07

1.42e-05

Ages 65+

1.65e-07

1.42e-05

BMI > 30

1.53e-07

1.22e-05

BMI < 30

1.81e-07

1.37e-05

Repro. Age Females

1.71e-07

1.62e-05

Females

2.19e-07

1.39e-05

Males

1.60e-07

1.11e-05

Total

1.88e-07

2.10e-05

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