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Azathioprine
446-86-6 | DTXSID4020119

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID4020119'.

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Intrinsic Properties

Molecular Formula: C9H7N7O2S

Average Mass: 277.26 g/mol

Monoisotopic Mass: 277.038194 g/mol

Structural Identifiers

IUPAC Name: 6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine

SMILES: CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O

InChI String: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

InChIKey: LMEKQMALGUDUQG-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/DTXSID4020119 (accessed July 16, 2018), Azathioprine

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

0.1 (1)

8.21e-02 (5)

-

1.30e-02

0.1

-0.437 to 6.74e-01

-

Water Solubility

-

6.63e-04 (4)

-

6.61e-04

-

2.19e-04 to 1.11e-03

mol/L

Density

-

1.82 (2)

-

1.82

-

1.73 to 1.91

g/cm^3

Flash Point

-

350 (2)

-

350

-

331 to 368

°C

Melting Point

244 (3)

235 (4)

244

240

244

215 to 245

°C

Boiling Point

-

464 (5)

-

445

-

309 to 686

°C

Surface Tension

-

98.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.55e-08 (3)

-

2.09e-10

-

1.00e-17 to 2.26e-07

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

5.23e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.92 (1)

- - - - -

Molar Refractivity

-

68.9 (1)

- - - -

cm^3

Molar Volume

-

145 (1)

- - - -

cm^3

Polarizability

-

27.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.1 (1)

-

0.1

Predicted

8.21e-02 (5)

1.30e-02

-0.437 to 6.74e-01

Experimental

Source

Result

PhysPropNCCT

0.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.0900

Not Available

Not Available

NICEATM

-0.437

Not Available

Available

ACD/Labs Consensus

1.30e-02

Not Available

Not Available

ACD/Labs

6.74e-01

Not Available

Not Available

OPERA

2.51e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.63e-04 (4)

6.61e-04

2.19e-04 to 1.11e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.82e-04 mol/L

Not Available

Not Available

NICEATM

2.19e-04 mol/L

Not Available

Available

TEST

3.40e-04 mol/L

TEST Report

Not Available

OPERA

1.11e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.82 (2)

1.82

1.73 to 1.91

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.91 g/cm^3

Not Available

Not Available

TEST

1.73 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

350 (2)

350

331 to 368

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

368 °C

Not Available

Not Available

TEST

331 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

244 (3)

244

244

Predicted

235 (4)

240

215 to 245

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

244 °C

LKT Labs

244 °C

PhysPropNCCT

244 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

243 °C

Not Available

Not Available

NICEATM

245 °C

Not Available

Available

TEST

215 °C

TEST Report

Not Available

OPERA

237 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

464 (5)

445

309 to 686

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

566 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

686 °C

Not Available

Not Available

TEST

445 °C

TEST Report

Not Available

OPERA

316 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

98.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.55e-08 (3)

2.09e-10

1.00e-17 to 2.26e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.26e-07 mmHg

Not Available

Available

ACD/Labs

1.00e-17 mmHg

Not Available

Not Available

OPERA

2.09e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.23e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.23e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.92

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

156 (2)

-

156

-

63.5 to 248

L/kg

Atmos. Hydroxylation Rate

-

1.37e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.54e-01 (1)

- - - -

days

Bioaccumulation Factor

-

9.47e-01 (1)

- - - - -

Bioconcentration Factor

-

1250 (4)

-

2.93

-

9.47e-01 to 4990

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

156 (2)

156

63.5 to 248

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

248 L/kg

Not Available

Not Available

OPERA

63.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.54e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.54e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

9.47e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.47e-01

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1250 (4)

2.93

9.47e-01 to 4990

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.47e-01

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

4990

Not Available

Available

OPERA

2.70

OPERA Model Report

Available

Found 31 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Azathioprine
6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine
7H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
446-86-6 Active CAS-RN
1H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine
6-(1'-Methyl-4'-nitroimidazol-5'-ylthio)purine
6-(1-Methyl-4-nitromidazol-5-ylthio)purine
6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-1H-purine
9H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
Azamune
Azathioprin
azatioprina
Azothioprine
NSC 39084
Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-
Azatioprin
EINECS 207-175-4
6-1'-Methyl,4'-nitro,5'-imidazolyl mercaptopurine
Methylnitroimidazolylmercaptopurine
6-(1-Methyl-p-nitro-5-imidazolyl)-thiopurine
6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine
6-((1-Methyl-4-nitroimidazol-5-yl)thio)purine
NCI-C03474
NSC-39084
Purine, 6-(1-methyl-4-nitro-5-imidazolylthio)-
6-(1-Methyl-4-nitroimidazol-5-ylthio)purin
Azathioprinum
UNII-MRK240IY2L FDA Registry Number
6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine
Imuran (TN)
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7278th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.66e-08

4.80e-06

Ages 12-19

3.64e-08

6.20e-06

Ages 20-65

3.23e-08

3.41e-06

Ages 65+

2.49e-08

3.11e-06

BMI > 30

2.97e-08

3.05e-06

BMI < 30

3.53e-08

4.25e-06

Repro. Age Females

3.72e-08

4.61e-06

Females

3.13e-08

3.98e-06

Males

1.85e-08

2.00e-06

Total

2.66e-08

3.02e-06

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