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Heterocyclic compounds

Jaconine

Also known as (1R,4R,6R,7R,17R)-4-[(1R)-1-Chloroethyl]-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, (15alpha,20R)-20-Chloro-15,20-dihydro-12,15-dihydroxysenecionan-11,16-dione, Senecionan-11,16-dione, 20-chloro-15,20-dihydro-12,15-dihydroxy-, (15alpha,20R)-

CAS 480-75-1Formula C18H26ClNO6Molar mass 387.86 g/molEC 112-335-0
GHS signal word: Danger. Pictograms: Acute toxicity (severe)
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Jaconine chemical structure, C18H26ClNO6, CAS 480-75-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
480-75-1
Formula
C18H26ClNO6
Molar mass
387.86 g/mol
EC number
112-335-0
HS code
293499
Category
Heterocyclic compounds

What is Jaconine?

Plain description, key identifiers and synonyms

Jaconine is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a diol, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid, a tertiary amino compound and a macrocyclic lactone. It is functionally related to a jacoline.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,4R,6R,7R,17R)-4-[(1R)-1-chloroethyl]-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CAS number
480-75-1
EC number
112-335-0
Molecular formula
C18H26ClNO6
UNII
3C9C0F9390
InChIKey
CKPJPJSVQMEGBC-YLFNNMARSA-N
InChI
InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
Canonical SMILES
CC1CC(O)(C(C)Cl)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
Isomeric SMILES
C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)Cl)O

Synonyms

  • (1R,4R,6R,7R,17R)-4-[(1R)-1-Chloroethyl]-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
  • (15alpha,20R)-20-Chloro-15,20-dihydro-12,15-dihydroxysenecionan-11,16-dione
  • Senecionan-11,16-dione, 20-chloro-15,20-dihydro-12,15-dihydroxy-, (15alpha,20R)-
  • 4-27-00-06661 (Beilstein Handbook Reference)
  • (1R,4R,6R,7R,17R)-4-((1R)-1-chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione
  • (15-alpha,20R)-20-Chloro-15,20-dihydro-12,15-dihydroxysenecionan-11,16-dione
  • Senecionan-11,16-dione, 20-chloro-15,20-dihydro-12,15-dihydroxy-, (15-alpha,20R)-

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

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

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
387.86 g/molcalc.
Exact mass
387.1449 Dacalc.
LogP (octanol/water)
0.6calc.
Topological polar surface area
96.3 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
1calc.
Heavy atoms
26calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.78calc.
Formal charge
0calc.
Stereocentres
6calc.
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=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23

O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23

3 rings, 19 atoms.

22 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)

Hazard statements

  • H300 + H310 + H330Fatal if swallowed. Fatal in contact with skin. Fatal if inhaled.
  • H300Fatal if swallowed.
  • H310Fatal in contact with skin.
  • H330Fatal if inhaled.
Precautionary statements (18)
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P320Specific treatment is urgent (see supplemental first aid instructions on the label).
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

Jaconine suppliers

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Jaconine 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

Roles

  • Jacobaea metabolite
  • eukaryotic metabolite
  • metabolite
  • plant metabolite

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 Jaconine is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Jaconine, based on the data on this page

What is Jaconine?

Jaconine is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a diol, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid, a tertiary amino compound and a macrocyclic lactone.

What is the CAS number of Jaconine?

The CAS registry number of Jaconine is 480-75-1.

What is the molecular formula and weight of Jaconine?

The molecular formula of Jaconine is C18H26ClNO6 and its molar mass is 387.86 g/mol.

What is Jaconine used for?

Known uses and roles of Jaconine include jacobaea metabolite, eukaryotic metabolite, metabolite and plant metabolite.

Is Jaconine hazardous?

Jaconine carries the GHS signal word "Danger". Main hazards: fatal if swallowed. fatal in contact with skin. fatal if inhaled, fatal if swallowed, fatal in contact with skin. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Jaconine?

Jaconine is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Jaconine?

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What is the price of Jaconine?

Suppliers quote Jaconine 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 Jaconine

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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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