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Microcystin LA
96180-79-9 | DTXSID3031656

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID3031656'.

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Intrinsic Properties

Molecular Formula: C46H67N7O12

Average Mass: 910.079 g/mol

Monoisotopic Mass: 909.484771 g/mol

Structural Identifiers

IUPAC Name: (5R,8R,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-Methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

SMILES: CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O

InChI String: InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1

InChIKey: DIAQQISRBBDJIM-GLCUHJOISA-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/DTXSID3031656 (accessed April 25, 2018), Microcystin LA

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

-

1.10 (5)

-

1.63

-

-0.523 to 2.80

-

Water Solubility

-

3.58e-03 (4)

-

8.19e-06

-

5.96e-08 to 1.43e-02

mol/L

Density

-

1.27 (2)

-

1.27

-

1.25 to 1.29

g/cm^3

Flash Point

-

774 (2)

-

774

-

702 to 847

°C

Melting Point

-

252 (4)

-

241

-

175 to 350

°C

Boiling Point

-

742 (5)

-

359

-

311 to 1480

°C

Surface Tension

-

57.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.14e-09 (3)

-

4.56e-18

-

0.0 to 3.41e-09

mmHg

LogKoa: Octanol-Air

-

9.60 (1)

- - - - -

Henry's Law

-

2.15e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

240 (1)

- - - -

cm^3

Molar Volume

-

728 (1)

- - - -

cm^3

Polarizability

-

95.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.10 (5)

1.63

-0.523 to 2.80

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.63

Not Available

Not Available

NICEATM

1.81

Not Available

Available

ACD/Labs Consensus

-0.223

Not Available

Not Available

ACD/Labs

-0.523

Not Available

Not Available

OPERA

2.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.58e-03 (4)

8.19e-06

5.96e-08 to 1.43e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.96e-08 mol/L

Not Available

Not Available

NICEATM

8.27e-08 mol/L

Not Available

Available

OPERA

1.43e-02 mol/L

OPERA Model Report

Available

TEST

1.63e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.25 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.25 g/cm^3

Not Available

Not Available

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

774 (2)

774

702 to 847

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

702 °C

Not Available

Not Available

TEST

847 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

252 (4)

241

175 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

175 °C

Not Available

Available

OPERA

180 °C

OPERA Model Report

Available

TEST

303 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

742 (5)

359

311 to 1480

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1480 °C

Not Available

Not Available

NICEATM

311 °C

Not Available

Available

ACD/Labs

1240 °C

Not Available

Not Available

OPERA

318 °C

OPERA Model Report

Available

TEST

359 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.14e-09 (3)

4.56e-18

0.0 to 3.41e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.56e-18 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

3.41e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.60

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.15e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.15e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

240 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

728 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

728 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

95.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

95.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

31200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.85e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.34e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.31 (2)

-

3.31

-

8.35e-02 to 6.54

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

31200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.85e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.34e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.34e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.31 (2)

3.31

8.35e-02 to 6.54

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.35e-02

Not Available

Available

OPERA

6.54

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Microcystin LA
(5R,8R,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-Methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,15,19-pentamethyl-2-methylene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-, (5R,8R,11R,12S,15S,18S,19S,22R)-
96180-79-9 Active CAS-RN
Microcystin LA (TGMX)
Toxin BE 4
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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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