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Gonyautoxin V
64296-25-9 | DTXSID60214520

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID60214520'.

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Intrinsic Properties

Molecular Formula: C10H17N7O7S

Average Mass: 379.35 g/mol

Monoisotopic Mass: 379.091017 g/mol

Structural Identifiers

IUPAC Name: ({[(3aS,4R,10aS)-2,6-Diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid

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

InChI String: InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1

InChIKey: JKKCSFJSULZNDN-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/DTXSID60214520 (accessed April 24, 2018), Gonyautoxin V

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

-

-4.02 (5)

-

-3.83

-

-7.46 to -1.92

-

Water Solubility

-

7.20e-02 (3)

-

1.05e-01

-

1.67e-03 to 1.09e-01

mol/L

Density

-

2.40 (1)

- - - -

g/cm^3

Melting Point

-

261 (4)

-

273

-

183 to 316

°C

Boiling Point

-

433 (3)

-

325

-

300 to 675

°C

Surface Tension

-

154 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.65e-10 (2)

-

1.65e-10

-

2.22e-13 to 3.29e-10

mmHg

LogKoa: Octanol-Air

-

9.55 (1)

- - - - -

Henry's Law

-

1.94e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.96 (1)

- - - - -

Molar Refractivity

-

76.6 (1)

- - - -

cm^3

Molar Volume

-

158 (1)

- - - -

cm^3

Polarizability

-

30.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-4.02 (5)

-3.83

-7.46 to -1.92

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-7.46

Not Available

Not Available

NICEATM

-1.92

Not Available

Available

ACD/Labs Consensus

-4.39

Not Available

Not Available

ACD/Labs

-3.83

Not Available

Not Available

OPERA

-2.50

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.20e-02 (3)

1.05e-01

1.67e-03 to 1.09e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.05e-01 mol/L

Not Available

Available

OPERA

1.67e-03 mol/L

OPERA Model Report

Available

TEST

1.09e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.40 g/cm^3

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

261 (4)

273

183 to 316

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

294 °C

Not Available

Not Available

NICEATM

252 °C

Not Available

Available

OPERA

183 °C

OPERA Model Report

Available

TEST

316 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

433 (3)

325

300 to 675

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

675 °C

Not Available

Not Available

NICEATM

300 °C

Not Available

Available

OPERA

325 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

154 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.65e-10 (2)

1.65e-10

2.22e-13 to 3.29e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.22e-13 mmHg

Not Available

Available

OPERA

3.29e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.55

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.94e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.94e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.96 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.96

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

76.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

158 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

42.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.95e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.44e-01 (1)

- - - -

days

Bioconcentration Factor

-

17.3 (3)

-

2.09

-

3.40e-02 to 49.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

42.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

42.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.95e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.95e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 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

17.3 (3)

2.09

3.40e-02 to 49.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

49.8

Not Available

Available

OPERA

2.09

OPERA Model Report

Available

TEST

3.40e-02

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Gonyautoxin V
({[(3aS,4R,10aS)-2,6-Diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid
Carbamic acid, N-sulfo-, [(3aS,4R,10aS)-2,6-diamino-3a,4,9,10-tetrahydro-10,10-dihydroxy-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl ester
64296-25-9 Active CAS-RN
Gonyautoxin-V
UNII-3833H3TURF FDA Registry Number
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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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