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2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-
72987-39-4 | DTXSID0072699

Searched by CAS-RN: Found 1 result for '72987-39-4'.

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Intrinsic Properties

Molecular Formula: C27H22ClN7O16S5

Average Mass: 896.26 g/mol

Monoisotopic Mass: 894.941511 g/mol

Structural Identifiers

IUPAC Name: 5-{[4-Chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-({4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid

SMILES: OC1=C2C(NC3=NC(NC4=CC(=CC=C4)S(O)(=O)=O)=NC(Cl)=N3)=CC(=CC2=CC(=C1N=NC1=CC=C(C=C1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

InChI String: InChI=1S/C27H22ClN7O16S5/c28-25-31-26(29-16-2-1-3-18(12-16)53(39,40)41)33-27(32-25)30-20-13-19(54(42,43)44)10-14-11-21(55(45,46)47)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)52(37,38)9-8-51-56(48,49)50/h1-7,10-13,36H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)

InChIKey: JZWSGEZNRDXUIX-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/DTXSID0072699 (accessed July 23, 2018), 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.600 (5)

-

-1.54

-

-4.29 to 4.49

-

Water Solubility

-

1.37e-02 (4)

-

1.05e-04

-

3.68e-09 to 5.45e-02

mol/L

Density

-

2.23 (2)

-

2.23

-

1.95 to 2.51

g/cm^3

Melting Point

-

309 (4)

-

299

-

173 to 466

°C

Boiling Point

-

663 (3)

-

362

-

320 to 1310

°C

Surface Tension

-

97.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.36e-10 (2)

-

3.36e-10

-

4.11e-22 to 6.72e-10

mmHg

LogKoa: Octanol-Air

-

9.59 (1)

- - - - -

Henry's Law

-

6.76e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.79 (1)

- - - - -

Molar Refractivity

-

195 (1)

- - - -

cm^3

Molar Volume

-

459 (1)

- - - -

cm^3

Polarizability

-

77.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.600 (5)

-1.54

-4.29 to 4.49

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.54

Not Available

Not Available

NICEATM

1.45

Not Available

Available

ACD/Labs Consensus

-4.29

Not Available

Not Available

ACD/Labs

-3.11

Not Available

Not Available

OPERA

4.49

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.37e-02 (4)

1.05e-04

3.68e-09 to 5.45e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.39e-07 mol/L

Not Available

Not Available

NICEATM

3.68e-09 mol/L

Not Available

Available

OPERA

5.45e-02 mol/L

OPERA Model Report

Available

TEST

2.09e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.23 (2)

2.23

1.95 to 2.51

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.95 g/cm^3

Not Available

Not Available

TEST

2.51 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

309 (4)

299

173 to 466

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

249 °C

Not Available

Available

OPERA

173 °C

OPERA Model Report

Available

TEST

466 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

663 (3)

362

320 to 1310

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1310 °C

Not Available

Not Available

NICEATM

320 °C

Not Available

Available

OPERA

362 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

97.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.36e-10 (2)

3.36e-10

4.11e-22 to 6.72e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.11e-22 mmHg

Not Available

Available

OPERA

6.72e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.59

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.76e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.76e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.79

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

195 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

195 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

459 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

459 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

77.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

46500 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.03e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.3 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.29e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.2 (2)

-

10.2

-

5.06 to 15.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

46500 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

46500 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.03e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.03e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.3 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.29e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.29e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.2 (2)

10.2

5.06 to 15.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

15.3

Not Available

Available

OPERA

5.06

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-
5-{[4-Chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-({4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid
2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-
72987-39-4 Active CAS-RN
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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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