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Azaspiracid
214899-21-5 | DTXSID9040974

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9040974'.

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Intrinsic Properties

Molecular Formula: C47H71NO12

Average Mass: 842.08 g/mol

Monoisotopic Mass: 841.497627 g/mol

Structural Identifiers

IUPAC Name: (4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(2R,3'R,3aS,5R,5'S,7R,9S,9aS)-3',5',7-trimethylhexahydrospiro[5,9-epoxyfuro[3,2-b]oxocine-2,2'-piperidin]-5(3H)-yl]prop-1-en-2-yl}oxan-2-yl]methyl}-6-methyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid

SMILES: C[C@@H]1CN[C@@]2(C[C@@H]3O[C@@]4(CC(=C)[C@H]5O[C@@](O)([C@@H](O)[C@H]6C[C@@H]7O[C@@]8(CC[C@]9(O8)O[C@@H](CC=C9)\C=C\CCC(O)=O)[C@@H](C)C[C@@H]7O6)[C@H](C)C[C@@H]5C)C[C@H](C)C[C@H](O4)[C@@H]3O2)[C@H](C)C1

InChI String: InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36+,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m1/s1

InChIKey: AHFHSIVCLPAESC-SJVADWSCSA-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/DTXSID9040974 (accessed April 24, 2018), Azaspiracid

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

-

4.78 (5)

-

5.80

-

1.72 to 6.86

-

Water Solubility

-

3.80e-04 (4)

-

4.68e-05

-

5.47e-14 to 1.43e-03

mol/L

Density

-

1.33 (2)

-

1.33

-

1.28 to 1.39

g/cm^3

Flash Point

-

360 (1)

- - - -

°C

Melting Point

-

230 (4)

-

198

-

174 to 350

°C

Boiling Point

-

624 (4)

-

622

-

313 to 937

°C

Surface Tension

-

56.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.12e-10 (3)

-

5.50e-17

-

1.12e-18 to 9.36e-10

mmHg

LogKoa: Octanol-Air

-

9.56 (1)

- - - - -

Henry's Law

-

1.08e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

223 (1)

- - - -

cm^3

Molar Volume

-

659 (1)

- - - -

cm^3

Polarizability

-

88.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.78 (5)

5.80

1.72 to 6.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.86

Not Available

Not Available

NICEATM

1.72

Not Available

Available

ACD/Labs Consensus

5.80

Not Available

Not Available

ACD/Labs

6.83

Not Available

Not Available

OPERA

2.69

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.80e-04 (4)

4.68e-05

5.47e-14 to 1.43e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.47e-14 mol/L

Not Available

Not Available

NICEATM

1.43e-03 mol/L

Not Available

Available

OPERA

8.91e-05 mol/L

OPERA Model Report

Available

TEST

4.61e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (2)

1.33

1.28 to 1.39

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.39 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

360 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

360 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

230 (4)

198

174 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

TEST

208 °C

TEST Report

Not Available

OPERA

187 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

624 (4)

622

313 to 937

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

937 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

TEST

781 °C

TEST Report

Not Available

OPERA

463 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.12e-10 (3)

5.50e-17

1.12e-18 to 9.36e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.12e-18 mmHg

Not Available

Available

TEST

5.50e-17 mmHg

TEST Report

Not Available

OPERA

9.36e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.08e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.08e-08 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

223 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

223 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

659 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

659 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

88.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

85100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

101 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.36e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.64 (2)

-

5.64

-

2.32e-01 to 11.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

85100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

85100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

101 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

101 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.36e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.64 (2)

5.64

2.32e-01 to 11.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.32e-01

Not Available

Available

OPERA

11.0

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Azaspiracid
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(2R,3'R,3aS,5R,5'S,7R,9S,9aS)-3',5',7-trimethylhexahydrospiro[5,9-epoxyfuro[3,2-b]oxocine-2,2'-piperidin]-5(3H)-yl]prop-1-en-2-yl}oxan-2-yl]methyl}-6-methyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid
214899-21-5 Active CAS-RN
Azaspiracid-1
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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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