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6H-Indolo(2,3-b)quinoxaline-6-acetic acid, 2-(((4-chlorophenyl)amino)thiocarbonyl)hydrazide
116989-62-9 | DTXSID60151628

Searched by CAS-RN: Found 1 result for '116989-62-9'.

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Intrinsic Properties

Molecular Formula: C23H17ClN6OS

Average Mass: 460.94 g/mol

Monoisotopic Mass: 460.087308 g/mol

Structural Identifiers

IUPAC Name: N-(4-Chlorophenyl)-2-[(6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]hydrazine-1-carbothioamide

SMILES: ClC1=CC=C(NC(=S)NNC(=O)CN2C3=CC=CC=C3C3=NC4=CC=CC=C4N=C23)C=C1

InChI String: InChI=1S/C23H17ClN6OS/c24-14-9-11-15(12-10-14)25-23(32)29-28-20(31)13-30-19-8-4-1-5-16(19)21-22(30)27-18-7-3-2-6-17(18)26-21/h1-12H,13H2,(H,28,31)(H2,25,29,32)

InChIKey: AWHKIPIUIGJVGC-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/DTXSID60151628 (accessed July 22, 2018), 6H-Indolo(2,3-b)quinoxaline-6-acetic acid, 2-(((4-chlorophenyl)amino)thiocarbonyl)hydrazide

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

-

3.94 (5)

-

4.44

-

1.15 to 5.18

-

Water Solubility

-

4.83e-06 (4)

-

5.12e-07

-

2.72e-08 to 1.83e-05

mol/L

Density

-

1.57 (2)

-

1.57

-

1.49 to 1.65

g/cm^3

Flash Point

-

376 (1)

- - - -

°C

Melting Point

-

271 (4)

-

275

-

205 to 330

°C

Boiling Point

-

512 (4)

-

511

-

324 to 700

°C

Surface Tension

-

60.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.62e-10 (3)

-

2.99e-11

-

9.23e-18 to 4.55e-10

mmHg

LogKoa: Octanol-Air

-

9.47 (1)

- - - - -

Henry's Law

-

1.93e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

128 (1)

- - - -

cm^3

Molar Volume

-

310 (1)

- - - -

cm^3

Polarizability

-

50.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.94 (5)

4.44

1.15 to 5.18

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.56

Not Available

Not Available

NICEATM

1.15

Not Available

Available

ACD/Labs Consensus

4.34

Not Available

Not Available

ACD/Labs

5.18

Not Available

Not Available

OPERA

4.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.83e-06 (4)

5.12e-07

2.72e-08 to 1.83e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.72e-08 mol/L

Not Available

Not Available

NICEATM

8.41e-07 mol/L

Not Available

Available

OPERA

1.83e-05 mol/L

OPERA Model Report

Available

TEST

1.83e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.57 (2)

1.57

1.49 to 1.65

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49 g/cm^3

Not Available

Not Available

TEST

1.65 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

376 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

376 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

271 (4)

275

205 to 330

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

306 °C

Not Available

Not Available

NICEATM

244 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

330 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

512 (4)

511

324 to 700

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

700 °C

Not Available

Not Available

NICEATM

324 °C

Not Available

Available

OPERA

328 °C

OPERA Model Report

Available

TEST

695 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

60.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.62e-10 (3)

2.99e-11

9.23e-18 to 4.55e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.23e-18 mmHg

Not Available

Available

OPERA

4.55e-10 mmHg

OPERA Model Report

Available

TEST

2.99e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.47

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.93e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.93e-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

128 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

128 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

310 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

310 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

50.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

146000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.92e-01 (1)

- - - -

days

Bioconcentration Factor

-

36500 (3)

-

45.7

-

16.2 to 109000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

146000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

146000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.92e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

36500 (3)

45.7

16.2 to 109000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

109000

Not Available

Available

OPERA

45.7

OPERA Model Report

Available

TEST

16.2

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
6H-Indolo(2,3-b)quinoxaline-6-acetic acid, 2-(((4-chlorophenyl)amino)thiocarbonyl)hydrazide
N-(4-Chlorophenyl)-2-[(6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]hydrazine-1-carbothioamide
6H-Indolo[2,3-b]quinoxaline-6-acetic acid, 2-[[(4-chlorophenyl)amino]thioxomethyl]hydrazide
116989-62-9 Active CAS-RN
N(sup 1)-(Indophenazine-N(sup 6)-methylenecarbonyl)-N(sup 4)-(p-chlorophenyl)thiosemicarbazide
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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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