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Screening compounds

PR toxin

Also known as PR-toxin, Toxin PR, Pr toxine

CAS 56299-00-4Formula C17H20O6Molar mass 320.34 g/mol
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PR toxin chemical structure, C17H20O6, CAS 56299-00-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
56299-00-4
Formula
C17H20O6
Appearance
Brown, deep brown, yellowish green, and brown when produced by Penicillium roqueforti st…
Melting point
155 to 157 °C
HS code
291539
Category
Screening compounds
Illustrative photo, closed blue fibre drums on a pallet in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is PR toxin?

Plain description, key identifiers and synonyms

PR toxin has been reported in Penicillium roqueforti and Colletotrichum gloeosporioides.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
CAS number
56299-00-4 CAS number cross-checked
Molecular formula
C17H20O6
UNII
F9W0X88AFM
InChIKey
GSPFUBNBRPVALJ-VIEAGMIOSA-N
InChI
InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1
Canonical SMILES
CC(=O)OC1C2OC2C2=CC(=O)C3(CC2(C)C1C)OC3(C)C=O
Isomeric SMILES
C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C

Synonyms

  • PR-toxin
  • Toxin PR
  • Pr toxine
  • Toxin (Penicillium roquefortii)
  • Penicillium roqueforti toxin
  • [(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
  • Spiro(naphth(1,2-b)oxirene-5(1aH),2'-oxirane)-3'-carboxaldehyde, 2-(acetyloxy-2,3,3a,4,6,7b-hexahydro-3,3',3a-trimethyl-6-oxo-, (1aR,2R,2'R,3R,3'S,3aR,7bS)-
  • ((1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxo-spiro(2,3,4,7b-tetrahydro-1aH-naphtho(1,2-b)oxirene-5,2'-oxirane)-2-yl) acetate
  • ((1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro(2,3,4,7b-tetrahydro-1aH-naphtho(1,2-b)oxirene-5,2'-oxirane)-2-yl) acetate
  • [(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxo-spiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
  • (3'-formyl-3,3',3a-trimethyl-6-oxospiro(2,3,4,7b-tetrahydro-1aH-naphtho(1,2-b)oxirene-5,2'-oxirane)-2-yl) acetate
  • PRT
  • Spiro(naphthalene-2(1H),2'-oxirane)-3'-carboxaldehyde, 3,5,6,7,8,8a-hexahydro-7-acetoxy-5,6-epoxy-3',8,8a-trimethyl-3-oxo-
  • (1aR,2R,2'R,3R,3'S,3aR,7bS)-3'-Formyl-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxiran]-2-yl acetate
  • 3'-Formyl-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxiran]-2-yl acetate
  • Spiro(naphth(1,2-b)oxirene-5(1ah),2'-oxirane)-3'- carboxaldehyde, 2-(acetyloxy-2,3,3a,4,6,7b-hexahydro- 3,3',3a-trimethyl-6-oxo-, (1ar,2R,2'r,3R,3's,3ar,7bs)-
  • Spiro(naphthalene-2(1H),2'-oxirane)-3'-carboxaldehyde, 3,5,6,7,8,8a-hexahydro-7-acetoxy-5,6-epoxy-3',8,8a- trimethyl-3-oxo-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
Brown, deep brown, yellowish green, and brown when produced by Penicillium roqueforti strain ATCC 6987, ATCC 6989, ATCCexp.
Melting point
155 to 157 °Cexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
320.34 g/molcalc.
Exact mass
320.126 Dacalc.
LogP (octanol/water)
0.97calc.
Topological polar surface area
85.5 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
2calc.
Heavy atoms
23calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.71calc.
Formal charge
0calc.
Stereocentres
7calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1C=C2C(CCC3OC23)CC12CO2

O=C1C=C2C(CCC3OC23)CC12CO2

4 rings, 14 atoms.

4 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

PR toxin suppliers

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PR toxin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

How it is made

PR toxin is a mycotoxin synthesized by P. roqueforti.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code PR toxin is traded under.

HS 2915.39Indicative HS code

Esters of acetic acid, other

World exports in 2024
$2.03B
+7.9% vs 2023, imports $1.95B
2019 to 2024
Top exporters
  1. China58.0%
  2. United States7.3%
  3. Germany6.5%
Top importers
  1. Singapore15.6%
  2. South Korea7.2%
  3. Indonesia6.9%
Reported customs values in USD, not prices.Full trade data

The HS code shown for PR toxin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about PR toxin, based on the data on this page

What is PR toxin?

PR toxin has been reported in Penicillium roqueforti and Colletotrichum gloeosporioides.

What is the CAS number of PR toxin?

The CAS registry number of PR toxin is 56299-00-4.

What is the molecular formula and weight of PR toxin?

The molecular formula of PR toxin is C17H20O6 and its molar mass is 320.34 g/mol.

What is PR toxin used for?

Known uses and roles of PR toxin include building blocks in research and laboratory and screening compounds in research and laboratory.

Is PR toxin hazardous?

No GHS hazard classification for PR toxin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of PR toxin?

PR toxin is usually classified under HS code 291539 (Esters of acetic acid, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy PR toxin?

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What is the price of PR toxin?

Suppliers quote PR toxin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle PR toxin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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