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Djenkolic acid monohydrochloride
4508-48-9 | DTXSID40196375

Searched by CAS-RN: Found 1 result for '4508-48-9'.

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Intrinsic Properties

Molecular Formula: C7H15ClN2O4S2

Average Mass: 290.78 g/mol

Monoisotopic Mass: 290.016177 g/mol

Structural Identifiers

IUPAC Name: (2R,2'R)-3,3'-(Methylenedisulfanediyl)bis(2-aminopropanoic acid)--hydrogen chloride (1/1) (non-preferred name)

SMILES: Cl.N[C@@H](CSCSC[C@H](N)C(O)=O)C(O)=O

InChI String: InChI=1S/C7H14N2O4S2.ClH/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13;/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13);1H/t4-,5-;/m0./s1

InChIKey: GAECPZAUHDBLDJ-FHAQVOQBSA-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/DTXSID40196375 (accessed May 21, 2018), Djenkolic acid monohydrochloride

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

-

-1.12 (4)

-

-1.45

-

-3.01 to 1.43

-

Water Solubility

-

1.67e-02 (3)

-

8.71e-03

-

3.97e-03 to 3.73e-02

mol/L

Density

-

1.39 (1)

- - - -

g/cm^3

Flash Point

-

244 (2)

-

244

-

223 to 266

°C

Melting Point

-

222 (3)

-

208

-

205 to 253

°C

Boiling Point

-

374 (3)

-

335

-

271 to 515

°C

Vapor Pressure

-

1.10e-08 (4)

-

2.35e-10

-

5.20e-12 to 4.35e-08

mmHg

Viscosity

-

63.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.38 (1)

- - - - -

Henry's Law

-

9.86e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.12 (4)

-1.45

-3.01 to 1.43

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-2.74

Not Available

Available

ACD/Labs Consensus

-0.163

Not Available

Not Available

ACD/Labs

1.43

Not Available

Not Available

OPERA

-3.01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.67e-02 (3)

8.71e-03

3.97e-03 to 3.73e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.73e-02 mol/L

Not Available

Available

OPERA

8.71e-03 mol/L

OPERA Model Report

Available

TEST

3.97e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.39 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

244 (2)

244

223 to 266

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

266 °C

Not Available

Not Available

TEST

223 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

222 (3)

208

205 to 253

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

253 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

208 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

374 (3)

335

271 to 515

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

335 °C

Not Available

Available

ACD/Labs

515 °C

Not Available

Not Available

OPERA

271 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.10e-08 (4)

2.35e-10

5.20e-12 to 4.35e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.35e-08 mmHg

Not Available

Available

ACD/Labs

5.20e-12 mmHg

Not Available

Not Available

OPERA

1.94e-10 mmHg

OPERA Model Report

Available

TEST

2.77e-10 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

63.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

63.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.86e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.86e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

19.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.94e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.8 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.70e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.11 (3)

-

5.05e-02

-

6.24e-03 to 3.28

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

19.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

19.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.94e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.94e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.8 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.70e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.11 (3)

5.05e-02

6.24e-03 to 3.28

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.24e-03

Not Available

Available

OPERA

3.28

OPERA Model Report

Available

TEST

5.05e-02

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Djenkolic acid monohydrochloride
(2R,2'R)-3,3'-(Methylenedisulfanediyl)bis(2-aminopropanoic acid)--hydrogen chloride (1/1) (non-preferred name)
4508-48-9 Active CAS-RN
UNII-8O334Z6LKG FDA Registry Number
L-cysteine thioacetal of formaldehyde monohydrochloride
S,S'-Methylenebis-l-cysteine monohydrochloride
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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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