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Brevetoxin A
98112-41-5 | DTXSID60879996

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID60879996'.

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Intrinsic Properties

Molecular Formula: C49H70O13

Average Mass: 867.086 g/mol

Monoisotopic Mass: 866.481642 g/mol

Structural Identifiers

IUPAC Name: 2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-Hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}prop-2-enal (non-preferred name)

SMILES: [H][C@@]12CC(=O)O[C@@]1([H])C[C@@H](C)C[C@@]1(C)O[C@@]3([H])C[C@H](C)[C@@]4([H])O[C@@]5([H])C\C=C/[C@@]6([H])O[C@@]7(C)C[C@@]8([H])O[C@@]9([H])[C@@H](O)C[C@@]([H])(CC(=C)C=O)O[C@]9([H])C[C@]8([H])O[C@]7([H])CCC[C@]6([H])O[C@]5([H])C\C=C/C[C@]4([H])O[C@]3([H])C[C@]1([H])O2

InChI String: InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1

InChIKey: MGVIMUPHKPHTKF-HQUFVKSZSA-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/DTXSID60879996 (accessed April 24, 2018), Brevetoxin A

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

-

2.72 (1)

- - - - -

Water Solubility

-

1.64e-04 (1)

- - - -

mol/L

Melting Point

-

203 (1)

- - - -

°C

Boiling Point

-

263 (1)

- - - -

°C

Vapor Pressure

-

3.26e-09 (1)

- - - -

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.11e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.72

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.64e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64e-04 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

203 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

203 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

263 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

263 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.26e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.26e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.11e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

84800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.86e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

143 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.94 (1)

- - - -

days

Bioconcentration Factor

-

10.5 (1)

- - - - -

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

84800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

84800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.86e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

143 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

143 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.94 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Brevetoxin A
2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-Hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}prop-2-enal (non-preferred name)
98112-41-5 Active CAS-RN
2-{[(3a%{R},4a%{S},5a%{R},6a%{S},8%{Z},10a%{R},11a%{S},14a%{R},15a%{S},16a%{R},18%{R},20%{S},20a%{S},21a%{R},22a%{S},23a%{R},24%{Z},26a%{S},27a%{R},28%{S},29a%{S},30a%{R},32%{R},33a%{S})-20-hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2%{H}-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-%{b}]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-%{h}]oxonin-18-yl]methyl}prop-2-enal
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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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