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Cylindrospermopsin
143545-90-8 | DTXSID2031083

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID2031083'.

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Intrinsic Properties

Molecular Formula: C15H21N5O7S

Average Mass: 415.42 g/mol

Monoisotopic Mass: 415.116169 g/mol

Structural Identifiers

IUPAC Name: (2aS,3R,4S,5aS,7R)-7-[(S)-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl sulfate

SMILES: C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC(=O)N1

InChI String: InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1

InChIKey: LHJPHMKIGRLKDR-YUQKHPEDSA-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/DTXSID2031083 (accessed April 24, 2018), Cylindrospermopsin

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

-

-1.59 (4)

-

-1.52

-

-2.10 to -1.22

-

Water Solubility

-

4.19e-02 (3)

-

1.83e-02

-

2.20e-04 to 1.07e-01

mol/L

Density

-

2.05 (2)

-

2.05

-

2.03 to 2.07

g/cm^3

Melting Point

-

227 (3)

-

206

-

180 to 294

°C

Boiling Point

-

298 (2)

-

298

-

295 to 302

°C

Surface Tension

-

97.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.72e-08 (2)

-

1.72e-08

-

1.38e-08 to 2.06e-08

mmHg

LogKoa: Octanol-Air

-

9.49 (1)

- - - - -

Henry's Law

-

1.70e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.86 (1)

- - - - -

Molar Refractivity

-

92.0 (1)

- - - -

cm^3

Molar Volume

-

205 (1)

- - - -

cm^3

Polarizability

-

36.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.59 (4)

-1.52

-2.10 to -1.22

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-2.10

Not Available

Available

ACD/Labs Consensus

-1.73

Not Available

Not Available

ACD/Labs

-1.22

Not Available

Not Available

OPERA

-1.30

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.19e-02 (3)

1.83e-02

2.20e-04 to 1.07e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.83e-02 mol/L

Not Available

Available

OPERA

1.07e-01 mol/L

OPERA Model Report

Available

TEST

2.20e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.05 (2)

2.05

2.03 to 2.07

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.03 g/cm^3

Not Available

Not Available

TEST

2.07 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

227 (3)

206

180 to 294

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

206 °C

Not Available

Available

TEST

294 °C

TEST Report

Not Available

OPERA

180 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

298 (2)

298

295 to 302

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

302 °C

Not Available

Available

OPERA

295 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

97.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.72e-08 (2)

1.72e-08

1.38e-08 to 2.06e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.38e-08 mmHg

Not Available

Available

OPERA

2.06e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.70e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.86

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

92.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

205 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

205 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

47.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.43e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.40e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.93 (2)

-

1.93

-

1.62e-01 to 3.69

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

47.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

47.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.43e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.43e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.40e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.40e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.93 (2)

1.93

1.62e-01 to 3.69

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62e-01

Not Available

Available

OPERA

3.69

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Cylindrospermopsin
(2aS,3R,4S,5aS,7R)-7-[(S)-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl sulfate
2,4(1H,3H)-Pyrimidinedione, 6-[(S)-hydroxy[(2aS,3R,4S,5aS,7R)-2a,3,4,5,5a,6,7,8-octahydro-3-methyl-4-(sulfooxy)-2H-1,8,8b-triazaacenaphthylen-7-yl]methyl]-
143545-90-8 Active CAS-RN
UNII-2JIZ556BA3 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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