Picrotoxinin
A picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone γ-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. — ChEBI
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Identity & molecular properties
Source-linked values| CAS number | 17617-45-7 | ChEBI ↗ |
| Molecular formula | C15H16O6 | ChEBI ↗ |
| Molar mass | 292.287 g/mol | ChEBI ↗ |
| Monoisotopic mass | 292.09469 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:8206 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 292.28 g/mol | PubChem ↗ |
| Exact mass | 292.09468823 Da | PubChem ↗ |
| Computed XLogP | 0.5 | PubChem ↗ |
| Topological polar surface area (Ų) | 85.4 | PubChem ↗ |
| H-bond donors | 1 | PubChem ↗ |
| H-bond acceptors | 6 | PubChem ↗ |
| Rotatable bonds | 1 | PubChem ↗ |
PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.
Names & structural identifiers
Copy any identifierpicrotoxinin(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1(9,12).0(3,5).0(5,13)]tetradecane-6,11-dionePIMZUZSSNYHVCU-YKWPQBAZSA-N[H][C@@]12C[C@@]3(O)[C@H]4C(=O)O[C@H]([C@H]4C(=C)C)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34CInChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.
Mass ↔ amount of substance
Calculated from sourced massUses 292.287 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCOHCalculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.
Research & patent references
Selected source associationsSources & record history
Checked 27 Sep 2026Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0
PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.