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Microcystin LR
101043-37-2 | DTXSID3031654

Searched by Approved Name: Found 1 result for 'Microcystin LR'.

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Intrinsic Properties

Molecular Formula: C49H74N10O12

Average Mass: 995.189 g/mol

Monoisotopic Mass: 994.548768 g/mol

Structural Identifiers

IUPAC Name: (5R,8R,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-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](CCCNC(N)=N)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/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37+,38-,40+/m0/s1

InChIKey: HMGQXYULLUEIPT-KGQQGIPQSA-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/DTXSID3031654 (accessed April 24, 2018), Microcystin LR

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

-

3.89e-01 (4)

-

2.28e-01

-

-1.40 to 2.50

-

Water Solubility

-

1.02e-02 (3)

-

2.25e-06

-

1.88e-08 to 3.06e-02

mol/L

Density

-

1.42 (2)

-

1.42

-

1.30 to 1.54

g/cm^3

Flash Point

-

904 (1)

- - - -

°C

Melting Point

-

264 (3)

-

185

-

164 to 443

°C

Boiling Point

-

324 (2)

-

324

-

308 to 341

°C

Surface Tension

-

49.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.94e-10 (2)

-

9.94e-10

-

3.60e-19 to 1.99e-09

mmHg

LogKoa: Octanol-Air

-

9.62 (1)

- - - - -

Henry's Law

-

1.78e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

261 (1)

- - - -

cm^3

Molar Volume

-

766 (1)

- - - -

cm^3

Polarizability

-

104 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.89e-01 (4)

2.28e-01

-1.40 to 2.50

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62

Not Available

Available

ACD/Labs Consensus

-1.17

Not Available

Not Available

ACD/Labs

-1.40

Not Available

Not Available

OPERA

2.50

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.02e-02 (3)

2.25e-06

1.88e-08 to 3.06e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.88e-08 mol/L

Not Available

Available

OPERA

3.06e-02 mol/L

OPERA Model Report

Available

TEST

2.25e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.42 (2)

1.42

1.30 to 1.54

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.30 g/cm^3

Not Available

Not Available

TEST

1.54 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

904 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

904 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

264 (3)

185

164 to 443

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

185 °C

Not Available

Available

OPERA

164 °C

OPERA Model Report

Available

TEST

443 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

324 (2)

324

308 to 341

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

308 °C

Not Available

Available

OPERA

341 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.94e-10 (2)

9.94e-10

3.60e-19 to 1.99e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.60e-19 mmHg

Not Available

Available

OPERA

1.99e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.62

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

261 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

766 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

766 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

104 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

104 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

30900 (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

-

2.20 (2)

-

2.20

-

3.56e-02 to 4.37

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

30900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

30900 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

2.20 (2)

2.20

3.56e-02 to 4.37

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.56e-02

Not Available

Available

OPERA

4.37

OPERA Model Report

Available

Found 28 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Microcystin LR
(5R,8R,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-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, 15-[3-[(aminoiminomethyl)amino]propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-, (5R,8R,11R,12S,15S,18S,19S,22R)-
101043-37-2 Active CAS-RN
Microcystin-LR-solution, 10ug/ml in methanol
Toxin T 17 (Microcystis aeruginosa)
Cyanoginosin LR
Cyclo[2,​3-​didehydro-​N-​methylalanyl-​D-​alanyl-​L-​leucyl-​(3S)​-​3-​methyl-​D-​beta-​aspartyl-​L-​arginyl-​(2S,​3S,​4E,​6E,​8S,​9S)​-​3-​amino-​9-​methoxy-​2,​6,​8-​trimethyl-​10-​phenyl-​4,​6-​decadienoyl-​D-​gamma-​glutamyl]
Microcystin LA, 5-L-arginine-
1,4,7,10,14,17,21-Heptaazacyclopentacosane, cyclic peptide deriv.
Cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodecanoyl-D-γ-glutamyl]
MCLR
Toxin I (Microcystis aeruginosa)
Akerstox
5-L-Argininecyanoginosin LA
BRN 4779759
Microcystin-a
Microcystin-LR
Microcystis aeruginosa toxin
Toxin I
Toxin, blue green alga, Microcystis aeruginosa
Toxin-LR
Toxin I, cyanobacterium
MCYST-LR
Cyclo(Ala-Leu-MAsp-Arg-Adda-isoGlu-Mdha)
UNII-EQ8332842Y FDA Registry Number
128657-50-1 Deleted CAS-RN
847664-11-3 Deleted CAS-RN
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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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