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Chloralose
15879-93-3 | DTXSID4020088

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID4020088'.

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Intrinsic Properties

Molecular Formula: C8H11Cl3O6

Average Mass: 309.52 g/mol

Monoisotopic Mass: 307.962121 g/mol

Structural Identifiers

IUPAC Name: 1,2-O-[(1R)-2,2,2-Trichloroethylidene]-alpha-D-glucofuranose

SMILES: OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl

InChI String: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

InChIKey: OJYGBLRPYBAHRT-IPQSZEQASA-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/DTXSID4020088 (accessed April 25, 2018), Chloralose

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

absolute stereochem; same CAS has been assigned for mixture (alpha- beta-) and alpha-; only assigned to alpha- form in DSSTox

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.02 (1)

8.90e-01 (5)

-

9.54e-01

1.02

0.68 to 1.10

-

Water Solubility

-

5.99e-02 (4)

-

3.32e-02

-

4.69e-03 to 1.69e-01

mol/L

Density

-

1.77 (2)

-

1.77

-

1.76 to 1.77

g/cm^3

Flash Point

-

276 (2)

-

276

-

259 to 292

°C

Melting Point

184 (5)

141 (4)

183

139

181 to 187

108 to 177

°C

Boiling Point

-

364 (5)

-

322

-

287 to 504

°C

Surface Tension

-

69.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

169 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.73e-08 (4)

-

4.67e-08

-

3.76e-13 to 9.57e-08

mmHg

LogKoa: Octanol-Air

-

8.33 (1)

- - - - -

Henry's Law

-

1.58e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

58.7 (1)

- - - -

cm^3

Molar Volume

-

175 (1)

- - - -

cm^3

Polarizability

-

23.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.02 (1)

-

1.02

Predicted

8.90e-01 (5)

9.54e-01

0.68 to 1.10

Experimental

Source

Result

PhysPropNCCT

1.02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.68

Not Available

Not Available

NICEATM

9.74e-01

Not Available

Available

ACD/Labs Consensus

9.54e-01

Not Available

Not Available

ACD/Labs

1.10

Not Available

Not Available

OPERA

7.45e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.99e-02 (4)

3.32e-02

4.69e-03 to 1.69e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.69e-03 mol/L

Not Available

Not Available

NICEATM

2.29e-02 mol/L

Not Available

Available

TEST

4.36e-02 mol/L

TEST Report

Not Available

OPERA

1.69e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.77 (2)

1.77

1.76 to 1.77

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.77 g/cm^3

Not Available

Not Available

TEST

1.76 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

276 (2)

276

259 to 292

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

259 °C

Not Available

Not Available

TEST

292 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

184 (5)

183

181 to 187

Predicted

141 (4)

139

108 to 177

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

364 (5)

322

287 to 504

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

395 °C

Not Available

Not Available

NICEATM

287 °C

Not Available

Available

ACD/Labs

504 °C

Not Available

Not Available

TEST

322 °C

TEST Report

Not Available

OPERA

314 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

69.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

169 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

169 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.73e-08 (4)

4.67e-08

3.76e-13 to 9.57e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.76e-13 mmHg

Not Available

Available

ACD/Labs

2.75e-12 mmHg

Not Available

Not Available

TEST

9.57e-08 mmHg

TEST Report

Not Available

OPERA

9.35e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.33

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.58e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.58e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

175 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

175 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

48.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.45e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.00e-01 (1)

- - - -

days

Bioconcentration Factor

-

45.4 (3)

-

2.88

-

7.55e-01 to 132

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

48.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

48.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.45e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.45e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.00e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.00e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

45.4 (3)

2.88

7.55e-01 to 132

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

132

Not Available

Available

TEST

2.88

TEST Report

Not Available

OPERA

7.55e-01

OPERA Model Report

Available

Found 32 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Chloralose
1,2-O-[(1R)-2,2,2-Trichloroethylidene]-alpha-D-glucofuranose
alpha-D-Glucofuranose, 1,2-O-[(1R)-2,2,2-trichloroethylidene]-
15879-93-3 Active CAS-RN
Chloralose-alpha
Anhydroglucochloral
4-19-00-04906 Beilstein Registry Number
Alfamat
Alphachloralose
Alphakil
Aphosal
BRN 0085418
Caswell No. 876AA
Chloralosane
Chloroalosane
Dulcidor
EINECS 240-016-7
EPA Pesticide Chemical Code 476200
Glucochloral
Glucochloralose
alpha-D-Glucochloralose
Kalmettumsomniferum
Krakalos
Perglucorat
(R)-1,2-O-(2,2,2-Trichloroethylidene)-alpha-D-glucofuranose
1,2-O-(2,2,2-Trichloroethylidene)-alpha-D-glucofuranose
Dorcalm
Chloralosum
Cloralosa
Monotrichlor-aethyliden-alpha-glucose
UNII-238BZ29MUE FDA Registry Number
910889-31-5 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5866th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

9.67e-08

5.60e-06

Ages 12-19

1.05e-07

8.72e-06

Ages 20-65

9.40e-08

6.27e-06

Ages 65+

8.75e-08

4.00e-06

BMI > 30

8.37e-08

6.06e-06

BMI < 30

1.14e-07

5.44e-06

Repro. Age Females

8.43e-08

5.36e-06

Females

8.19e-08

8.54e-06

Males

7.07e-08

4.10e-06

Total

9.95e-08

5.75e-06

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