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Bis((1)-p-beta-dihydroxyphenethylammonium) (R-(R*,R*))-tartrate
94134-55-1 | DTXSID50240717

Searched by CAS-RN: Found 1 result for '94134-55-1'.

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Intrinsic Properties

Molecular Formula: C20H28N2O10

Average Mass: 456.448 g/mol

Monoisotopic Mass: 456.174395 g/mol

Structural Identifiers

IUPAC Name: Bis[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium] 2,3-dihydroxybutanedioate

SMILES: OC(C(O)C([O-])=O)C([O-])=O.[NH3+]C[C@H](O)C1=CC=C(O)C=C1.[NH3+]C[C@H](O)C1=CC=C(O)C=C1

InChI String: InChI=1S/2C8H11NO2.C4H6O6/c2*9-5-8(11)6-1-3-7(10)4-2-6;5-1(3(7)8)2(6)4(9)10/h2*1-4,8,10-11H,5,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t2*8-;/m00./s1

InChIKey: YXXSISGDJGVZBO-QXGOIDDHSA-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/DTXSID50240717 (accessed July 22, 2018), Bis((1)-p-beta-dihydroxyphenethylammonium) (R-(R*,R*))-tartrate

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

-

-0.276 (1)

- - - - -

Flash Point

-

172 (1)

- - - -

°C

Boiling Point

-

361 (1)

- - - -

°C

Vapor Pressure

-

7.82e-06 (1)

- - - -

mmHg

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.276 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

-0.276

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

172 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

172 °C

Not Available

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

361 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

361 °C

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.82e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

7.82e-06 mmHg

Not Available

Not Available

No Environmental Fate/Transport Properties Found.

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Bis((1)-p-beta-dihydroxyphenethylammonium) (R-(R*,R*))-tartrate
Bis[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium] 2,3-dihydroxybutanedioate
Benzenemethanol, alpha-(aminomethyl)-4-hydroxy-, (alphaR)-, 2,3-dihydroxybutanedioate (2:1) (salt)
94134-55-1 Active CAS-RN
EINECS 302-824-9
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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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PubChem Articles

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Executive Summary

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