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Glycyrrhetinic acid
471-53-4 | DTXSID9020669

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9020669'.

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Intrinsic Properties

Molecular Formula: C30H46O4

Average Mass: 470.694 g/mol

Monoisotopic Mass: 470.339610 g/mol

Structural Identifiers

IUPAC Name: (3beta)-3-Hydroxy-11-oxoolean-12-en-30-oic acid

SMILES: CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O

InChI String: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-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/DTXSID9020669 (accessed July 23, 2018), Glycyrrhetinic acid

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

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.64 (5)

-

6.52

-

3.83 to 6.90

-

Water Solubility

-

6.13e-06 (4)

-

5.14e-06

-

2.42e-08 to 1.42e-05

mol/L

Density

-

1.13 (2)

-

1.13

-

1.12 to 1.14

g/cm^3

Flash Point

-

306 (2)

-

306

-

289 to 324

°C

Melting Point

295 (2)

279 (4)

295

289

293 to 296

240 to 299

°C

Boiling Point

-

475 (5)

-

416

-

400 to 588

°C

Surface Tension

-

47.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.06e-10 (4)

-

5.27e-11

-

2.70e-16 to 3.52e-09

mmHg

LogKoa: Octanol-Air

-

9.61 (1)

- - - - -

Henry's Law

-

2.43e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

134 (1)

- - - -

cm^3

Molar Volume

-

412 (1)

- - - -

cm^3

Polarizability

-

53.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.64 (5)

6.52

3.83 to 6.90

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.90

Not Available

Not Available

NICEATM

4.36

Not Available

Available

ACD/Labs Consensus

6.52

Not Available

Not Available

ACD/Labs

6.57

Not Available

Not Available

OPERA

3.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.13e-06 (4)

5.14e-06

2.42e-08 to 1.42e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.42e-08 mol/L

Not Available

Not Available

NICEATM

8.86e-06 mol/L

Not Available

Available

TEST

1.41e-06 mol/L

TEST Report

Not Available

OPERA

1.42e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (2)

1.13

1.12 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

306 (2)

306

289 to 324

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

324 °C

Not Available

Not Available

TEST

289 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

295 (2)

295

293 to 296

Predicted

279 (4)

289

240 to 299

Experimental

Source

Result

Biosynth

293 °C

PhysPropNCCT

296 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

240 °C

Not Available

Not Available

NICEATM

284 °C

Not Available

Available

TEST

299 °C

TEST Report

Not Available

OPERA

293 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

475 (5)

416

400 to 588

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

558 °C

Not Available

Not Available

NICEATM

416 °C

Not Available

Available

ACD/Labs

588 °C

Not Available

Not Available

TEST

414 °C

TEST Report

Not Available

OPERA

400 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

47.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.06e-10 (4)

5.27e-11

2.70e-16 to 3.52e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.64e-13 mmHg

Not Available

Available

ACD/Labs

2.70e-16 mmHg

Not Available

Not Available

TEST

1.05e-10 mmHg

TEST Report

Not Available

OPERA

3.52e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.61

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.43e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.43e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

134 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

412 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

412 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

53.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

72900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

283 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.91 (1)

- - - -

days

Bioconcentration Factor

-

30.0 (3)

-

19.6

-

4.52 to 65.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

72900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

72900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

283 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

283 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.91 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

30.0 (3)

19.6

4.52 to 65.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.52

Not Available

Available

TEST

19.6

TEST Report

Not Available

OPERA

65.8

OPERA Model Report

Available

Found 53 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Glycyrrhetinic acid
(3beta)-3-Hydroxy-11-oxoolean-12-en-30-oic acid
Olean-12-en-30-oic acid, 3-hydroxy-11-oxo-, (3beta)-
471-53-4 Active CAS-RN
4-10-00-03775 Beilstein Registry Number
Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3β,20β)-
(3β,20β)-3-Hydroxy-11-oxoolean-12-en-29-oic acid
18β-Glycyrrhetic acid
18β-Glycyrrhetinic acid
Arthrodont
Biosone
Enoxolon
enoxolona
enoxolone
Glycyrrhetic acid
Glycyrrhetin
GLYCYRRHETINSAEURE
NSC 35347
Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-
Subglycyrrhelinic acid
Uralenic acid
α-Glycyrrhetinic acid
BRN 2229654
EINECS 207-444-6
18-beta-Glycyrrhetic acid
18-beta-Glycyrrhetinic acid
3-beta-Hydroxy-11-oxoolean-12-en-30-oic acid
Enoxolonum
UNII-P540XA09DR FDA Registry Number
(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
18b-Glycyrrhetic acid
18b-Glycyrrhetinic acid
18b-Glycyrrhtinic acid
18beta-glycyrrhetic acid
3-Glycyrrhetinic acid
3-Hydroxy-11-oxoolean-12-en-29-oate
3-Hydroxy-11-oxoolean-12-en-29-oic acid
3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0)
3b-Hydroxy-11-oxo-Olean-12-en-30-oate
3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid
3b-Hydroxy-11-oxoolean-12-en-30-oate
3b-Hydroxy-11-oxoolean-12-en-30-oic acid
Glycyrrhetic acid
Glycyrrhetinate
a-Glycyrrhetinic acid
alpha-Glycyrrhetinic acid
b-Glycyrrhetic acid
beta-Glycyrrhetic acid
107420-91-7 Deleted CAS-RN
15301-63-0 Deleted CAS-RN
202522-39-2 Deleted CAS-RN
299198-00-8 Deleted CAS-RN
8055-71-8 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2331st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.05e-07

3.74e-05

Ages 12-19

4.20e-07

2.23e-05

Ages 20-65

3.72e-07

3.04e-05

Ages 65+

2.73e-07

1.98e-05

BMI > 30

2.81e-07

2.14e-05

BMI < 30

2.93e-07

2.89e-05

Repro. Age Females

2.79e-07

2.52e-05

Females

2.93e-07

2.14e-05

Males

2.89e-07

1.99e-05

Total

2.76e-07

2.07e-05

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Executive Summary

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