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Saxitoxin
35523-89-8 | DTXSID3074313

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID3074313'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C10H17N7O4

Average Mass: 299.291 g/mol

Monoisotopic Mass: 299.134202 g/mol

Structural Identifiers

IUPAC Name: [(3aS,4R,10aS)-10,10-Dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

SMILES: NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12

InChI String: InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1

InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-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/DTXSID3074313 (accessed April 26, 2018), Saxitoxin

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-2.31 (5)

-

-2.44

-

-3.15 to -1.49

-

Water Solubility

-

1.76e-01 (4)

-

2.13e-01

-

4.70e-03 to 2.74e-01

mol/L

Density

-

1.86 (2)

-

1.86

-

1.45 to 2.26

g/cm^3

Flash Point

-

296 (2)

-

296

-

290 to 302

°C

Melting Point

-

198 (4)

-

202

-

163 to 225

°C

Boiling Point

-

417 (4)

-

411

-

271 to 576

°C

Surface Tension

-

142 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.64e-11 (3)

-

2.96e-11

-

1.21e-15 to 1.70e-10

mmHg

LogKoa: Octanol-Air

-

9.56 (1)

- - - - -

Henry's Law

-

2.05e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.97 (1)

- - - - -

Molar Refractivity

-

64.9 (1)

- - - -

cm^3

Molar Volume

-

132 (1)

- - - -

cm^3

Polarizability

-

25.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-2.31 (5)

-2.44

-3.15 to -1.49

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-2.44

Not Available

Not Available

NICEATM

-3.15

Not Available

Available

ACD/Labs Consensus

-2.53

Not Available

Not Available

ACD/Labs

-1.95

Not Available

Not Available

OPERA

-1.49

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.76e-01 (4)

2.13e-01

4.70e-03 to 2.74e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.48e-01 mol/L

Not Available

Not Available

NICEATM

4.70e-03 mol/L

Not Available

Available

OPERA

1.78e-01 mol/L

OPERA Model Report

Available

TEST

2.74e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.86 (2)

1.86

1.45 to 2.26

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.26 g/cm^3

Not Available

Not Available

TEST

1.45 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

296 (2)

296

290 to 302

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

302 °C

Not Available

Not Available

TEST

290 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

198 (4)

202

163 to 225

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

219 °C

Not Available

Not Available

NICEATM

185 °C

Not Available

Available

OPERA

163 °C

OPERA Model Report

Available

TEST

225 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

417 (4)

411

271 to 576

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

514 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

ACD/Labs

576 °C

Not Available

Not Available

OPERA

271 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

142 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.64e-11 (3)

2.96e-11

1.21e-15 to 1.70e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.70e-10 mmHg

Not Available

Available

ACD/Labs

1.21e-15 mmHg

Not Available

Not Available

OPERA

2.96e-11 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

2.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.97 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.97

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

64.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

132 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

132 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

52.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.10 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.44e-01 (1)

- - - -

days

Bioconcentration Factor

-

13.3 (2)

-

13.3

-

2.56 to 24.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

52.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

52.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10 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

13.3 (2)

13.3

2.56 to 24.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

24.0

Not Available

Available

OPERA

2.56

OPERA Model Report

Available

Found 15 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Saxitoxin
[(3aS,4R,10aS)-10,10-Dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
1H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 4-[[(aminocarbonyl)oxy]methyl]octahydro-2,6-diimino-, (3aS,4R,10aS)-
35523-89-8 Active CAS-RN
1H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2,6-diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4,8,9-tetrahydro-, (3aS,4R,10aS)-
(+)-Saxitoxin
1H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2,6-diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4,8,9-tetrahydro-, [3aS-(3aα,4α,10aR*)]-
Saxidomus giganteus poison
Saxitoxin hydrate
Gonyaulax catenella poison
Mytilus californianus poison
UNII-Q0638E899B FDA Registry Number
11017-04-2 Deleted CAS-RN
51938-46-6 Deleted CAS-RN
55803-44-6 Deleted CAS-RN
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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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