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5'-O-(Glucopyranosyl)pyridoxine
26545-80-2 | DTXSID30181119

Searched by CAS-RN: Found 1 result for '26545-80-2'.

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Intrinsic Properties

Molecular Formula: C14H21NO8

Average Mass: 331.321 g/mol

Monoisotopic Mass: 331.126717 g/mol

Structural Identifiers

IUPAC Name: 6-O-{[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}-beta-D-glucopyranose

SMILES: CC1=NC=C(COC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(CO)=C1O

InChI String: InChI=1S/C14H21NO8/c1-6-10(17)8(3-16)7(2-15-6)4-22-5-9-11(18)12(19)13(20)14(21)23-9/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1

InChIKey: ZWEVNIGTHQCGQT-RGCYKPLRSA-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/DTXSID30181119 (accessed July 22, 2018), 5'-O-(Glucopyranosyl)pyridoxine

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

-

-1.99 (5)

-

-1.84

-

-2.73 to -1.14

-

Water Solubility

-

1.16e-01 (3)

-

3.25e-02

-

4.90e-04 to 3.15e-01

mol/L

Density

-

1.63 (1)

- - - -

g/cm^3

Flash Point

-

351 (2)

-

351

-

341 to 360

°C

Melting Point

-

188 (4)

-

174

-

165 to 237

°C

Boiling Point

-

463 (5)

-

439

-

303 to 672

°C

Vapor Pressure

-

2.80e-10 (4)

-

1.46e-10

-

0.0 to 8.27e-10

mmHg

Viscosity

-

61.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.52 (1)

- - - - -

Henry's Law

-

1.73e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.99 (5)

-1.84

-2.73 to -1.14

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-2.73

Not Available

Not Available

NICEATM

-2.64

Not Available

Available

ACD/Labs Consensus

-1.84

Not Available

Not Available

ACD/Labs

-1.14

Not Available

Not Available

OPERA

-1.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.16e-01 (3)

3.25e-02

4.90e-04 to 3.15e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.90e-04 mol/L

Not Available

Available

OPERA

3.25e-02 mol/L

OPERA Model Report

Available

TEST

3.15e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.63 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

351 (2)

351

341 to 360

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

360 °C

Not Available

Not Available

TEST

341 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

188 (4)

174

165 to 237

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

237 °C

Not Available

Not Available

NICEATM

165 °C

Not Available

Available

OPERA

169 °C

OPERA Model Report

Available

TEST

180 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

463 (5)

439

303 to 672

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

552 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

672 °C

Not Available

Not Available

OPERA

350 °C

OPERA Model Report

Available

TEST

439 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.80e-10 (4)

1.46e-10

0.0 to 8.27e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.27e-10 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

2.07e-10 mmHg

OPERA Model Report

Available

TEST

8.55e-11 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

61.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

61.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.52

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.73e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

59.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.42e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.32 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.44e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.78 (3)

-

1.42

-

2.20e-01 to 6.71

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

59.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

59.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.32 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.44e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.44e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.78 (3)

1.42

2.20e-01 to 6.71

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.71

Not Available

Available

OPERA

1.42

OPERA Model Report

Available

TEST

2.20e-01

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5'-O-(Glucopyranosyl)pyridoxine
6-O-{[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}-beta-D-glucopyranose
beta-D-Glucopyranose, 6-O-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-
26545-80-2 Active CAS-RN
beta-D-Glucopyranoside pyridoxol
5'-O-(beta-D-Glucopyranosyl)pyridoxine
Pyridoxine beta-glucoside
5'-Pyridoxine glucoside
Pyridoxine-alpha-glucoside
Pyridoxine-5'-beta-D-glucoside
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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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