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Sulfamethoxazole
723-46-6 | DTXSID8026064

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID8026064'.

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Intrinsic Properties

Molecular Formula: C10H11N3O3S

Average Mass: 253.28 g/mol

Monoisotopic Mass: 253.052112 g/mol

Structural Identifiers

IUPAC Name: 4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

InChI String: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

InChIKey: JLKIGFTWXXRPMT-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/DTXSID8026064 (accessed July 22, 2018), Sulfamethoxazole

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

0.89 (1)

7.77e-01 (5)

-

8.85e-01

0.89

0.48 to 9.86e-01

-

Water Solubility

-

7.23e-03 (4)

-

6.19e-03

-

9.90e-04 to 1.56e-02

mol/L

Density

-

1.45 (2)

-

1.45

-

1.44 to 1.46

g/cm^3

Flash Point

-

249 (2)

-

249

-

245 to 252

°C

Melting Point

169 (9)

186 (4)

168

179

167 to 176

172 to 215

°C

Boiling Point

-

377 (4)

-

368

-

291 to 482

°C

Surface Tension

-

70.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.32e-08 (4)

-

3.25e-09

-

6.80e-10 to 1.66e-07

mmHg

LogKoa: Octanol-Air

-

9.02 (1)

- - - - -

Henry's Law

-

7.84e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

62.5 (1)

- - - -

cm^3

Molar Volume

-

173 (1)

- - - -

cm^3

Polarizability

-

24.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.89 (1)

-

0.89

Predicted

7.77e-01 (5)

8.85e-01

0.48 to 9.86e-01

Experimental

Source

Result

PhysPropNCCT

0.89

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.48

Not Available

Not Available

NICEATM

8.85e-01

Not Available

Available

ACD/Labs Consensus

6.46e-01

Not Available

Not Available

ACD/Labs

8.87e-01

Not Available

Not Available

OPERA

9.86e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.23e-03 (4)

6.19e-03

9.90e-04 to 1.56e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.56e-02 mol/L

Not Available

Not Available

NICEATM

1.11e-02 mol/L

Not Available

Available

TEST

1.26e-03 mol/L

TEST Report

Not Available

OPERA

9.90e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.45 (2)

1.45

1.44 to 1.46

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.44 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

249 (2)

249

245 to 252

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

245 °C

Not Available

Not Available

TEST

252 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

169 (9)

168

167 to 176

Predicted

186 (4)

179

172 to 215

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

377 (4)

368

291 to 482

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

414 °C

Not Available

Not Available

NICEATM

322 °C

Not Available

Available

ACD/Labs

482 °C

Not Available

Not Available

OPERA

291 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

70.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.32e-08 (4)

3.25e-09

6.80e-10 to 1.66e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.66e-07 mmHg

Not Available

Available

ACD/Labs

1.87e-09 mmHg

Not Available

Not Available

TEST

4.63e-09 mmHg

TEST Report

Not Available

OPERA

6.80e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.02

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.84e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.84e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

173 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

173 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

91.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.68e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.11e-01 (1)

- - - -

days

Bioconcentration Factor

-

26.4 (3)

-

17.1

-

2.74 to 59.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

91.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

91.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.68e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.11e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

26.4 (3)

17.1

2.74 to 59.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

59.5

Not Available

Available

TEST

17.1

TEST Report

Not Available

OPERA

2.74

OPERA Model Report

Available

Found 48 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Sulfamethoxazole
4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide
Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-
723-46-6 Active CAS-RN
Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-
3-(p-Aminobenzenesulfonamido)-5-methylisoxazole
3-Sulfanilamido-5-methylisoxazole
4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
4-Amino-N-(5-methyl-3-isoxazolyl)benzensulfonamide
5-Methyl-3-sulfanilamidoisoxazole
Gantanol
N1-(5-Methyl-3-isoxazolyl)sulfanilamide
NSC 147832
Radonil
Sinomin
Sulfamethalazole
Sulfamethoxazol
sulfametoxazol
Sulfanilamide, N1-(5-methyl-3-isoxazolyl)-
Sulfisomezole
Sulphamethoxazole
3-(p-Aminophenylsulfonamido)-5-methylisoxazole
Azo-gantanol
BRN 0226453
EINECS 211-963-3
N'-(5-Methyl-3-isoxazolyl)sulfanilamide
N'-(5-Methylisoxazol-3-yl)sulphanilamide
5-Methyl-3-sulfanylamidoisoxazole
5-Methyl-3-sulphanil-amidoisoxazole
Metoxal
3-(para-Aminophenylsulphonamido)-5-methylisoxazole
Simsinomin
Sulfamethylisoxazole
Sulfanilamide, N(1)-(5-methyl-3-isoxazolyl)-
Sulphamethoxazol
Sulpha-methoxizole
Sulphamethylisoxazole
3-Sulphanilamido-5-methylisoxazole
N(sup 1)-(5-Methyl-3-isoxazolyl)sulphanilamide
Gamazole
Sulfamethoxizole
Gantanol-DS
Solfametossazolo
Sulfamethoxazolum
UNII-JE42381TNV FDA Registry Number
Gantanol (TN)
SMX
129378-89-8 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7318th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.48e-08

3.82e-06

Ages 12-19

3.18e-08

4.66e-06

Ages 20-65

3.49e-08

3.88e-06

Ages 65+

2.83e-08

2.68e-06

BMI > 30

2.14e-08

2.30e-06

BMI < 30

3.14e-08

2.54e-06

Repro. Age Females

3.72e-08

5.01e-06

Females

3.09e-08

4.62e-06

Males

2.00e-08

1.87e-06

Total

2.48e-08

2.67e-06

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