Success!

Failed to copy.

PUBCHEM_54605649
40730-78-7 | DTXSID90714109

Searched by Approved Name: Found 1 result for 'PUBCHEM_54605649'.

Image not found
Intrinsic Properties

Molecular Formula: C5H4KN4O3S

Average Mass: 239.27 g/mol

Monoisotopic Mass: 238.963569 g/mol

Structural Identifiers

IUPAC Name: Not Found

SMILES: [K+].OS(=O)(=O)C1=NC2=NC=NC=C2N1

InChI String: InChI=1S/C5H4N4O3S.K/c10-13(11,12)5-8-3-1-6-2-7-4(3)9-5;/h1-2H,(H,10,11,12)(H,6,7,8,9);/q;+1

InChIKey: VLPZBBZDMPUGBF-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID90714109 (accessed April 26, 2018), PUBCHEM_54605649

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

-

-1.43 (4)

-

-1.58

-

-2.38 to -0.194

-

Water Solubility

-

1.25e-01 (3)

-

1.76e-01

-

1.75e-02 to 1.82e-01

mol/L

Density

-

1.61 (1)

- - - -

g/cm^3

Melting Point

-

235 (3)

-

207

-

181 to 318

°C

Boiling Point

-

312 (3)

-

304

-

277 to 357

°C

Vapor Pressure

-

3.98e-08 (2)

-

3.98e-08

-

5.16e-10 to 7.90e-08

mmHg

LogKoa: Octanol-Air

-

8.18 (1)

- - - - -

Henry's Law

-

2.09e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.43 (4)

-1.58

-2.38 to -0.194

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-2.38

Not Available

Available

ACD/Labs Consensus

-1.44

Not Available

Not Available

ACD/Labs

-1.72

Not Available

Not Available

OPERA

-0.194

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.25e-01 (3)

1.76e-01

1.75e-02 to 1.82e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.82e-01 mol/L

Not Available

Available

TEST

1.75e-02 mol/L

TEST Report

Not Available

OPERA

1.76e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.61 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

235 (3)

207

181 to 318

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

318 °C

Not Available

Available

TEST

207 °C

TEST Report

Not Available

OPERA

181 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

312 (3)

304

277 to 357

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

304 °C

Not Available

Available

TEST

357 °C

TEST Report

Not Available

OPERA

277 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.98e-08 (2)

3.98e-08

5.16e-10 to 7.90e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.16e-10 mmHg

Not Available

Available

OPERA

7.90e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.09e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.09e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

71.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.36e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.80 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.17e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.18 (3)

-

2.40

-

1.27 to 5.88

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

71.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

71.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.36e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.80 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.80 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.17e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.17e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.18 (3)

2.40

1.27 to 5.88

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.40

Not Available

Available

TEST

1.27

TEST Report

Not Available

OPERA

5.88

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
PUBCHEM_54605649
7H-Purine-8-sulfonic acid, potassium salt (1:1)
40730-78-7 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound