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1,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2,6-anthracenedisulfonic acid
6937-76-4 | DTXSID60219459

Searched by CAS-RN: Found 1 result for '6937-76-4'.

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Intrinsic Properties

Molecular Formula: C14H8O10S2

Average Mass: 400.33 g/mol

Monoisotopic Mass: 399.955889 g/mol

Structural Identifiers

IUPAC Name: 1,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid

SMILES: OC1=C(C=CC2=C1C(=O)C1=C(C(O)=C(C=C1)S(O)(=O)=O)C2=O)S(O)(=O)=O

InChI String: InChI=1S/C14H8O10S2/c15-11-5-1-3-7(25(19,20)21)13(17)9(5)12(16)6-2-4-8(26(22,23)24)14(18)10(6)11/h1-4,17-18H,(H,19,20,21)(H,22,23,24)

InChIKey: AWVNGKBCZDBCJB-UHFFFAOYSA-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/DTXSID60219459 (accessed May 21, 2018), 1,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2,6-anthracenedisulfonic acid

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

-

1.12 (5)

-

1.02

-

-0.170 to 2.87

-

Water Solubility

-

1.60e-01 (4)

-

4.11e-02

-

8.64e-04 to 5.56e-01

mol/L

Density

-

1.97 (2)

-

1.97

-

1.95 to 1.99

g/cm^3

Melting Point

-

265 (4)

-

274

-

205 to 307

°C

Boiling Point

-

469 (3)

-

359

-

347 to 702

°C

Surface Tension

-

112 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.79e-09 (2)

-

2.79e-09

-

1.23e-12 to 5.58e-09

mmHg

LogKoa: Octanol-Air

-

9.43 (1)

- - - - -

Henry's Law

-

1.54e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

82.7 (1)

- - - -

cm^3

Molar Volume

-

201 (1)

- - - -

cm^3

Polarizability

-

32.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.12 (5)

1.02

-0.170 to 2.87

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.170

Not Available

Not Available

NICEATM

1.10

Not Available

Available

ACD/Labs Consensus

1.02

Not Available

Not Available

ACD/Labs

2.87

Not Available

Not Available

OPERA

7.80e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.60e-01 (4)

4.11e-02

8.64e-04 to 5.56e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.12e-03 mol/L

Not Available

Not Available

NICEATM

8.64e-04 mol/L

Not Available

Available

OPERA

5.56e-01 mol/L

OPERA Model Report

Available

TEST

7.91e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.97 (2)

1.97

1.95 to 1.99

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.99 g/cm^3

Not Available

Not Available

TEST

1.95 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

265 (4)

274

205 to 307

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

307 °C

Not Available

Not Available

NICEATM

257 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

290 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

469 (3)

359

347 to 702

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

702 °C

Not Available

Not Available

NICEATM

359 °C

Not Available

Available

OPERA

347 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

112 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.79e-09 (2)

2.79e-09

1.23e-12 to 5.58e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.23e-12 mmHg

Not Available

Available

OPERA

5.58e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.54e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.54e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

82.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

201 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

201 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

24.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.47e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.42e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.43 (3)

-

2.46

-

1.71 to 6.13

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

24.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

24.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.47e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.47e-12 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

1.42e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.43 (3)

2.46

1.71 to 6.13

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.13

Not Available

Available

OPERA

2.46

OPERA Model Report

Available

TEST

1.71

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2,6-anthracenedisulfonic acid
1,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
2,6-Anthracenedisulfonic acid, 9,10-dihydro-1,5-dihydroxy-9,10-dioxo-
6937-76-4 Active CAS-RN
NSC 39933
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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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Executive Summary

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