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Calcitriol
32222-06-3 | DTXSID5022722

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID5022722'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C27H44O3

Average Mass: 416.646 g/mol

Monoisotopic Mass: 416.329045 g/mol

Structural Identifiers

IUPAC Name: (1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol

SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O

InChI String: InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-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/DTXSID5022722 (accessed April 22, 2018), Calcitriol

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

-

6.29 (5)

-

6.12

-

5.35 to 7.60

-

Water Solubility

-

2.82e-06 (4)

-

8.61e-07

-

1.86e-09 to 9.57e-06

mol/L

Density

-

1.03 (2)

-

1.03

-

9.91e-01 to 1.06

g/cm^3

Flash Point

-

240 (2)

-

240

-

238 to 242

°C

Melting Point

115 (1)

157 (4)

-

145

115

119 to 217

°C

Boiling Point

-

458 (5)

-

432

-

390 to 565

°C

Surface Tension

-

42.4 (2)

-

42.4

-

40.8 to 44.1

dyn/cm

Thermal Conductivity

-

153 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.60e-09 (4)

-

8.43e-10

-

4.05e-15 to 8.73e-09

mmHg

LogKoa: Octanol-Air

-

9.36 (1)

- - - - -

Henry's Law

-

2.00e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

124 (1)

- - - -

cm^3

Molar Volume

-

392 (1)

- - - -

cm^3

Polarizability

-

49.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.29 (5)

6.12

5.35 to 7.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.60

Not Available

Not Available

NICEATM

5.35

Not Available

Available

ACD/Labs Consensus

5.63

Not Available

Not Available

ACD/Labs

6.12

Not Available

Not Available

OPERA

6.76

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.82e-06 (4)

8.61e-07

1.86e-09 to 9.57e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.86e-09 mol/L

Not Available

Not Available

NICEATM

7.78e-07 mol/L

Not Available

Available

OPERA

9.57e-06 mol/L

OPERA Model Report

Available

TEST

9.44e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

9.91e-01 to 1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

9.91e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

240 (2)

240

238 to 242

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

238 °C

Not Available

Not Available

TEST

242 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

115 (1)

-

115

Predicted

157 (4)

145

119 to 217

Experimental

Source

Result

PhysPropNCCT

115 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

217 °C

Not Available

Not Available

NICEATM

158 °C

Not Available

Available

TEST

119 °C

TEST Report

Not Available

OPERA

132 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

458 (5)

432

390 to 565

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

510 °C

Not Available

Not Available

NICEATM

390 °C

Not Available

Available

ACD/Labs

565 °C

Not Available

Not Available

TEST

432 °C

TEST Report

Not Available

OPERA

393 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.4 (2)

42.4

40.8 to 44.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.1 dyn/cm

Not Available

Not Available

TEST

40.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.60e-09 (4)

8.43e-10

4.05e-15 to 8.73e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.61e-10 mmHg

Not Available

Available

ACD/Labs

4.05e-15 mmHg

Not Available

Not Available

TEST

8.73e-09 mmHg

TEST Report

Not Available

OPERA

1.52e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.36

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.00e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.00e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

124 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

124 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

392 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

392 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

49.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

154000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

16.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.73e-01 (1)

- - - -

days

Bioconcentration Factor

-

165 (3)

-

95.3

-

20.4 to 380

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

154000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

154000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

16.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.73e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.73e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

165 (3)

95.3

20.4 to 380

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

20.4

Not Available

Available

TEST

95.3

TEST Report

Not Available

OPERA

380

OPERA Model Report

Available

Found 55 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Calcitriol
(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
32222-06-3 Active CAS-RN
1,25(OH)2D3
1,25 (OH)2 vitamin D3
(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol
1,​3-​Cyclohexanediol, 4-​methylene-​5-​[(2E)​-​2-​[(1R,​3aS,​7aR)​-​octahydro-​1-​[(1R)​-​5-​hydroxy-​1,​5-​dimethylhexyl]​-​7a-​methyl-​4H-​inden-​4-​ylidene]​ethylidene]​-​, (1R,​3S,​5Z)​-
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1α,3β,5Z,7E)-
(3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol
1,25-Dihydroxycholecalciferol
1,25-Dihydroxyvitamin D
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aS)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
1α,25-(OH)2D3
1α,25-Dihydroxycholecalciferol
1α,25-Dihydroxyvitamin D3
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol (1α,3β,5Z,7E)-
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol(1α,3β,5Z,7E)-
Calcijex
Dihydroxyvitamin D3
Rocaltrol
Soltriol
Topitriol
Toptriol
1,25-Dihydroxycholecaliferol
1alpha,25-Dihydroxyvitamin D
EINECS 250-963-8
1,25-(OH)2D3
9,10-Seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha,3beta,25-triol
Calcitriolum
Vectical
UNII-FXC9231JVH FDA Registry Number
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol
(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol
1,25 Dihydroxycholecalciferol
1,25-DHCC
1,25-Dihydroxyvitamin D3
1-alpha,25-Dihydroxyvitamin D3
1-alpha-25-Dihydroxyvitamin D3
1a,25-(OH)2D3
1a,25-Dihydroxycholecalciferol
1a,25-Dihydroxyvitamin D3
1alpha,25(OH)2D3
1alpha,25-dihydroxycholecalciferol
1alpha,25-dihydroxyvitamin D3
25-Dihydroxycholecalciferol
Dihydroxyvitamin D3
Ro 21-5535
Silkis
69878-52-0 Deleted CAS-RN
1000873-74-4 Deleted CAS-RN
125338-24-1 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1942nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.38e-07

3.68e-05

Ages 12-19

3.70e-07

2.19e-05

Ages 20-65

2.93e-07

2.14e-05

Ages 65+

2.70e-07

1.79e-05

BMI > 30

2.64e-07

2.48e-05

BMI < 30

3.00e-07

2.27e-05

Repro. Age Females

2.64e-07

2.43e-05

Females

2.65e-07

2.15e-05

Males

2.70e-07

1.60e-05

Total

3.08e-07

2.37e-05

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Executive Summary

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