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Omeprazole
73590-58-6 | DTXSID6021080

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID6021080'.

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Intrinsic Properties

Molecular Formula: C17H19N3O3S

Average Mass: 345.42 g/mol

Monoisotopic Mass: 345.114713 g/mol

Structural Identifiers

IUPAC Name: 5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-benzimidazole

SMILES: COC1=CC2=C(NC(=N2)S(=O)CC2=C(C)C(OC)=C(C)C=N2)C=C1

InChI String: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

InChIKey: SUBDBMMJDZJVOS-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/DTXSID6021080 (accessed April 24, 2018), Omeprazole

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

2.23 (1)

2.20 (5)

-

2.17

2.23

9.23e-01 to 3.40

-

Water Solubility

-

8.61e-04 (4)

-

6.51e-04

-

7.16e-05 to 2.07e-03

mol/L

Density

-

1.44 (2)

-

1.44

-

1.37 to 1.51

g/cm^3

Flash Point

-

307 (2)

-

307

-

297 to 317

°C

Melting Point

156 (4)

203 (4)

156

202

155 to 156

160 to 250

°C

Boiling Point

-

466 (4)

-

475

-

313 to 600

°C

Surface Tension

-

75.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.64e-08 (3)

-

8.88e-08

-

2.35e-14 to 1.10e-07

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

3.62e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

94.0 (1)

- - - -

cm^3

Molar Volume

-

252 (1)

- - - -

cm^3

Polarizability

-

37.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.23 (1)

-

2.23

Predicted

2.20 (5)

2.17

9.23e-01 to 3.40

Experimental

Source

Result

PhysPropNCCT

2.23

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.40

Not Available

Not Available

NICEATM

9.23e-01

Not Available

Available

ACD/Labs Consensus

2.09

Not Available

Not Available

ACD/Labs

2.17

Not Available

Not Available

OPERA

2.41

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.61e-04 (4)

6.51e-04

7.16e-05 to 2.07e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.38e-04 mol/L

Not Available

Not Available

NICEATM

7.16e-05 mol/L

Not Available

Available

TEST

2.07e-03 mol/L

TEST Report

Not Available

OPERA

1.06e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (2)

1.44

1.37 to 1.51

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37 g/cm^3

Not Available

Not Available

TEST

1.51 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

307 (2)

307

297 to 317

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

317 °C

Not Available

Not Available

TEST

297 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

156 (4)

156

155 to 156

Predicted

203 (4)

202

160 to 250

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

155 °C

Jean-Claude Bradley Open Melting Point Dataset

156 °C

LKT Labs

156 °C

PhysPropNCCT

156 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

250 °C

Not Available

Not Available

NICEATM

220 °C

Not Available

Available

TEST

183 °C

TEST Report

Not Available

OPERA

160 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

466 (4)

475

313 to 600

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

579 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

ACD/Labs

600 °C

Not Available

Not Available

OPERA

370 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

75.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.64e-08 (3)

8.88e-08

2.35e-14 to 1.10e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.10e-07 mmHg

Not Available

Available

ACD/Labs

2.35e-14 mmHg

Not Available

Not Available

OPERA

8.88e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.62e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.62e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

94.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

94.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

252 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

252 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

928 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.09 (1)

- - - -

days

Bioconcentration Factor

-

12.9 (3)

-

14.8

-

9.00 to 14.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

928 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

928 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-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

2.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.09 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

12.9 (3)

14.8

9.00 to 14.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.00

Not Available

Available

TEST

14.8

TEST Report

Not Available

OPERA

14.8

OPERA Model Report

Available

Found 80 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Omeprazole
5-Methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-benzimidazole
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
73590-58-6 Active CAS-RN
Equiprazole, Epirazole
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
(.+-.)-Omeprazole
1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
2-[[(3,5-Dimethyl-4-methoxy-2-pyridyl)methyl]sulfinyl]-5-methoxy-1H-benzimidazole
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
Antra MUPS
Audazol
Belmazol
Ceprandal
Dizprazol
Dudencer
Emeproton
Epirazole
Gastrimut
GastroGard
Gastroloc
Gastrozole
Gibancer
Indurgan
Inhibitron
Inhipump
Logastric
Megazole
Miracid
Omapren
Omepradex
Omepral
Omeprazen
Omeprazole-Towa
Omeprazon
Omepril
Omeprol
Omezzol
Ompanyt
Ovulanze
Parizac
Pepticum
Peptilcer
Prazidec
Prilosec
Ramezol
Roweprazol
Sanamidol
Secrepina
Ulceral
Ulcesep
Ulcometion
Ulcozol
5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole
Demeprazol
Erbolin
Morecon
Nopramin
Omegast
Omezolan
Ortanol
Paprazol
Pepticus
Prazentol
Prazolit
Procelac
Proclor
Regulacid
Tedec Ulceral
Victrix
(+-)-Omeprazole
2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole
Omeprazol
Omeprazolum
Omeprazole delayed-release
UNII-KG60484QX9 FDA Registry Number
5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole
131959-78-9 Deleted CAS-RN
172964-80-6 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2066th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.28e-07

2.05e-05

Ages 12-19

2.57e-07

1.47e-05

Ages 20-65

2.06e-07

2.12e-05

Ages 65+

2.23e-07

1.95e-05

BMI > 30

2.09e-07

2.03e-05

BMI < 30

2.77e-07

1.39e-05

Repro. Age Females

2.34e-07

1.91e-05

Females

2.49e-07

1.95e-05

Males

2.42e-07

1.27e-05

Total

2.96e-07

1.63e-05

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