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Decarbamylsaxitoxin
58911-04-9 | DTXSID70207660

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID70207660'.

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Intrinsic Properties

Molecular Formula: C9H16N6O3

Average Mass: 256.266 g/mol

Monoisotopic Mass: 256.128388 g/mol

Structural Identifiers

IUPAC Name: (3aS,4R,10aS)-2,6-Diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H,10H-pyrrolo[1,2-c]purine-10,10-diol

SMILES: NC1=N[C@@]23[C@@H](N1)[C@H](CO)N=C(N)N2CCC3(O)O

InChI String: InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1

InChIKey: VRRIYZJUSNMZMP-PJPYAQQDSA-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/DTXSID70207660 (accessed April 22, 2018), Decarbamylsaxitoxin

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-3.10 (5)

-

-3.46

-

-4.34 to -1.94

-

Water Solubility

-

13.2 (3)

-

2.14e-01

-

1.22e-02 to 39.4

mol/L

Density

-

1.91 (1)

- - - -

g/cm^3

Flash Point

-

263 (2)

-

263

-

205 to 321

°C

Melting Point

-

248 (4)

-

238

-

199 to 318

°C

Boiling Point

-

440 (4)

-

426

-

300 to 606

°C

Vapor Pressure

-

3.89e-08 (4)

-

6.52e-10

-

3.00e-17 to 1.54e-07

mmHg

LogKoa: Octanol-Air

-

8.71 (1)

- - - - -

Henry's Law

-

1.25e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-3.10 (5)

-3.46

-4.34 to -1.94

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-4.34

Not Available

Not Available

NICEATM

-2.22

Not Available

Available

ACD/Labs Consensus

-3.46

Not Available

Not Available

ACD/Labs

-3.54

Not Available

Not Available

OPERA

-1.94

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

13.2 (3)

2.14e-01

1.22e-02 to 39.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

39.4 mol/L

Not Available

Available

OPERA

2.14e-01 mol/L

OPERA Model Report

Available

TEST

1.22e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.91 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

263 (2)

263

205 to 321

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

321 °C

Not Available

Not Available

TEST

205 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

248 (4)

238

199 to 318

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

224 °C

Not Available

Not Available

NICEATM

251 °C

Not Available

Available

OPERA

199 °C

OPERA Model Report

Available

TEST

318 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

440 (4)

426

300 to 606

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

525 °C

Not Available

Not Available

NICEATM

300 °C

Not Available

Available

ACD/Labs

606 °C

Not Available

Not Available

OPERA

328 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.89e-08 (4)

6.52e-10

3.00e-17 to 1.54e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.26e-14 mmHg

Not Available

Available

ACD/Labs

3.00e-17 mmHg

Not Available

Not Available

OPERA

1.30e-09 mmHg

OPERA Model Report

Available

TEST

1.54e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.71

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.25e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.25e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

54.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.77e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.05 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.34e-01 (1)

- - - -

days

Bioconcentration Factor

-

20.6 (3)

-

1.95

-

5.01e-01 to 59.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

54.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

54.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.77e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.77e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.05 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.34e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

20.6 (3)

1.95

5.01e-01 to 59.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

59.5

Not Available

Available

OPERA

1.95

OPERA Model Report

Available

TEST

5.01e-01

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Decarbamylsaxitoxin
(3aS,4R,10aS)-2,6-Diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H,10H-pyrrolo[1,2-c]purine-10,10-diol
3H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2,6-diamino-3a,4,8,9-tetrahydro-4-(hydroxymethyl)-, (3aS,4R,10aS)-
58911-04-9 Active CAS-RN
Dcstx-saxitoxin
Decarbamoylsaxitoxin
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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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