Success!

Failed to copy.

4,4'-Bis(2-anilino-4-morpholino-s-triazin-6-ylamino)stilbene-2,2'-disulfonic acid
24231-46-7 | DTXSID8066971

Searched by Approved Name: Found 1 result for 'Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-'.

Image not found
Intrinsic Properties

Molecular Formula: C40H40N12O8S2

Average Mass: 880.96 g/mol

Monoisotopic Mass: 880.253349 g/mol

Structural Identifiers

IUPAC Name: 2,2'-(Ethene-1,2-diyl)bis(5-{[4-anilino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonic acid)

SMILES: OS(=O)(=O)C1=C(C=CC2=C(C=C(NC3=NC(NC4=CC=CC=C4)=NC(=N3)N3CCOCC3)C=C2)S(O)(=O)=O)C=CC(NC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)=C1

InChI String: InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)

InChIKey: YGUMVDWOQQJBGA-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID8066971 (accessed April 24, 2018), 4,4'-Bis(2-anilino-4-morpholino-s-triazin-6-ylamino)stilbene-2,2'-disulfonic 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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.18 (5)

-

8.78e-01

-

-1.33 to 5.95

-

Water Solubility

-

4.25e-02 (4)

-

7.17e-06

-

2.02e-13 to 1.70e-01

mol/L

Density

-

1.79 (2)

-

1.79

-

1.55 to 2.04

g/cm^3

Melting Point

-

299 (4)

-

307

-

162 to 420

°C

Boiling Point

-

628 (3)

-

362

-

334 to 1190

°C

Surface Tension

-

92.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.16e-10 (2)

-

1.16e-10

-

1.84e-20 to 2.31e-10

mmHg

LogKoa: Octanol-Air

-

9.61 (1)

- - - - -

Henry's Law

-

2.01e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.73 (1)

- - - - -

Molar Refractivity

-

226 (1)

- - - -

cm^3

Molar Volume

-

568 (1)

- - - -

cm^3

Polarizability

-

89.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.18 (5)

8.78e-01

-1.33 to 5.95

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.95

Not Available

Not Available

NICEATM

8.78e-01

Not Available

Available

ACD/Labs Consensus

-0.153

Not Available

Not Available

ACD/Labs

-1.33

Not Available

Not Available

OPERA

5.55

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.25e-02 (4)

7.17e-06

2.02e-13 to 1.70e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.02e-13 mol/L

Not Available

Not Available

NICEATM

6.03e-06 mol/L

Not Available

Available

TEST

8.32e-06 mol/L

TEST Report

Not Available

OPERA

1.70e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.79 (2)

1.79

1.55 to 2.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55 g/cm^3

Not Available

Not Available

TEST

2.04 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

299 (4)

307

162 to 420

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

264 °C

Not Available

Available

TEST

420 °C

TEST Report

Not Available

OPERA

162 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

628 (3)

362

334 to 1190

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1190 °C

Not Available

Not Available

NICEATM

334 °C

Not Available

Available

OPERA

362 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

92.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.16e-10 (2)

1.16e-10

1.84e-20 to 2.31e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.84e-20 mmHg

Not Available

Available

OPERA

2.31e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.61

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.01e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.01e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

226 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

226 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

568 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

568 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

89.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

31300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.26e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.4 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.58e-01 (1)

- - - -

days

Bioconcentration Factor

-

41.6 (2)

-

41.6

-

6.76 to 76.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

31300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.26e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.26e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.4 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.58e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.58e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

41.6 (2)

41.6

6.76 to 76.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

76.5

Not Available

Available

OPERA

6.76

OPERA Model Report

Available

Found 16 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4,4'-Bis(2-anilino-4-morpholino-s-triazin-6-ylamino)stilbene-2,2'-disulfonic acid
2,2'-(Ethene-1,2-diyl)bis(5-{[4-anilino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonic acid)
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-
24231-46-7 Active CAS-RN
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-
2,2'-Stilbenedisulfonic acid, 4,4'-bis[(4-anilino-6-morpholino-s-triazin-2-yl)amino]-
2,2'-(1,2-Ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid]
4,4'-Bis(4-anilino-6-morpholino-s-triazin-2-ylamino)-2,2'-disulfostilbene
4,4'-Bis(4-anilino-6-morpholino-s-triazin-2-ylamino)-2,2'-stilbenedisulfonic acid
4,4'-Bis[(4-anilino-6-morpholino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulfonic acid
Acide 4,4'-bis[(4-anilino-6-morpholino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulfonique
4,4'-bis[(4-anilino-6-morpholino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonic acid
acide 4,4'-bis[(4-anilino-6-morpholino-1,3,5-triazine-2-yl)amino]stilbene-2,2'-disulfonique
4,4'-Bis[(4-anilino-6-morpholino-1,3,5-triazin-2-yl)amino]stilben-2,2'-disulfonsaure
acido 4,4'-bis[(4-anilino-6-morfolino-1,3,5-triazin-2-il)amino]estilbeno-2,2'-disulfonico
EINECS 246-097-5
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