Success!

Failed to copy.

L-Domoic acid
14277-97-5 | DTXSID20274180

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID20274180'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C15H21NO6

Average Mass: 311.334 g/mol

Monoisotopic Mass: 311.136887 g/mol

Structural Identifiers

IUPAC Name: (3S,4S)-4-[(2Z,4E,6R)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-L-proline

SMILES: C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O

InChI String: InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1

InChIKey: VZFRNCSOCOPNDB-AOKDLOFSSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20274180 (accessed July 21, 2018), L-Domoic acid

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

-

1.01e-01 (4)

-

1.26e-01

-

-0.699 to 8.51e-01

-

Water Solubility

-

7.76e-02 (3)

-

3.71e-02

-

2.97e-02 to 1.66e-01

mol/L

Density

-

1.29 (2)

-

1.29

-

1.27 to 1.31

g/cm^3

Flash Point

-

314 (2)

-

314

-

306 to 321

°C

Melting Point

-

185 (3)

-

181

-

177 to 195

°C

Boiling Point

-

414 (4)

-

369

-

311 to 607

°C

Surface Tension

-

53.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.76e-09 (4)

-

1.75e-09

-

2.60e-16 to 3.56e-09

mmHg

Viscosity

-

28.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.39 (1)

- - - - -

Henry's Law

-

1.50e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

77.2 (1)

- - - -

cm^3

Molar Volume

-

244 (1)

- - - -

cm^3

Polarizability

-

30.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.01e-01 (4)

1.26e-01

-0.699 to 8.51e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.699

Not Available

Available

ACD/Labs Consensus

8.51e-01

Not Available

Not Available

ACD/Labs

6.14e-01

Not Available

Not Available

OPERA

-0.363

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.76e-02 (3)

3.71e-02

2.97e-02 to 1.66e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.71e-02 mol/L

Not Available

Available

OPERA

1.66e-01 mol/L

OPERA Model Report

Available

TEST

2.97e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (2)

1.29

1.27 to 1.31

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

314 (2)

314

306 to 321

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

321 °C

Not Available

Not Available

TEST

306 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

185 (3)

181

177 to 195

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

195 °C

Not Available

Available

OPERA

181 °C

OPERA Model Report

Available

TEST

177 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

414 (4)

369

311 to 607

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

311 °C

Not Available

Available

ACD/Labs

607 °C

Not Available

Not Available

OPERA

318 °C

OPERA Model Report

Available

TEST

419 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.76e-09 (4)

1.75e-09

2.60e-16 to 3.56e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.56e-09 mmHg

Not Available

Available

ACD/Labs

2.60e-16 mmHg

Not Available

Not Available

OPERA

9.92e-10 mmHg

OPERA Model Report

Available

TEST

2.51e-09 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

28.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

28.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.39

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.50e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

77.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

244 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

244 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

138 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.22e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.93 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.46e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.11 (3)

-

9.10e-02

-

2.91e-02 to 3.22

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

138 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.22e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.93 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.46e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.11 (3)

9.10e-02

2.91e-02 to 3.22

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.91e-02

Not Available

Available

OPERA

3.22

OPERA Model Report

Available

TEST

9.10e-02

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
L-Domoic acid
(3S,4S)-4-[(2Z,4E,6R)-6-Carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-L-proline
L-Proline, 3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methyl-1,3-hexadien-1-yl]-, (3S,4S)-
14277-97-5 Active CAS-RN
(2S,3S,4R,5'R)-2-Carboxy-4-(5'-carboxy-1'-methyl-1Z,3E-hexadienyl)-3-pyrrolidineacetic acid
BRN 5768789
NSC 288031
UNII-M02525818H FDA Registry Number
domoic acid
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

ScrubChem

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8