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Aliphatic and alicyclic building blocks

Docebenone

Also known as aa-861, Docebenona, Docebenonum

CAS 80809-81-0Formula C21H26O3Molar mass 326.44 g/molEC 635-956-3
GHS signal word: Warning. Pictograms: Harmful or irritant 4 suppliers listed
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Docebenone chemical structure, C21H26O3, CAS 80809-81-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
80809-81-0
Formula
C21H26O3
Molar mass
326.44 g/mol
EC number
635-956-3
HS code
291469
Category
Aliphatic and alicyclic building blocks

What is Docebenone?

Plain description, key identifiers and synonyms

Docebenone is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as a ferroptosis inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of 1,4-benzoquinones, a primary alcohol and an acetylenic compound.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CAS number
80809-81-0 CAS number cross-checked
EC number
635-956-3
Molecular formula
C21H26O3
UNII
2XRX3BD53M
MDL number
MFCD00210243
InChIKey
WDEABJKSGGRCQA-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
SMILES (canonical and isomeric)
CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C

Synonyms

  • aa-861
  • Docebenona
  • Docebenonum
  • 2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
  • 2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone
  • 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone
  • 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone
  • 6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinone
  • AA 861
  • 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
  • 2,5-Cyclohexadiene-1,4-dione, 2-(12-hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-
  • 2,5-Cyclohexadiene-1,4-dione,2-(12-hydroxy-5,10-dodecadiyn-1-yl)-3,5,6-trimethyl-
  • 2-(12-Hydroxydodeca-5,10-divinyl)-3,5,6-trimethyl-1,4-benzoquinone
  • Docembenone
  • 2-(12-Hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-p-benzoquinone
  • Docebenone (USAN/INN)
  • Bio2_000473
  • Bio2_000953
  • FOH 21:9, O2
  • Sdccgsbi-0050015.p002
  • 2,5-Cyclohexadiene-1,4-dione, 2-(12-hydroxy-5,10-dodecadiyn-1-yl)-3,5,6-trimethyl-

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
326.44 g/molcalc.
Exact mass
326.1882 Dacalc.
LogP (octanol/water)
3.52calc.
Topological polar surface area
54.37 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
6calc.
Heavy atoms
24calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.52calc.
Formal charge
0calc.
Stereocentres
0calc.
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=CC(=O)C=C1

O=C1C=CC(=O)C=C1

1 ring, 8 atoms, the Quinone ring system.

738 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (16)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off 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

Docebenone suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 4 suppliers
4 of 4 offers
  • Ambinter
    France, OrleansUnclaimed profile
    DocebenoneGrade, purity and minimum order on request
    Price on request
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  • Bic Biotech
    China, NanjingUnclaimed profile
    DocebenoneGrade, purity and minimum order on request
    Price on request
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  • Glixx Labs, Inc
    United States, HopkintonUnclaimed profile
    DocebenoneGrade, purity and minimum order on request
    Price on request
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  • MP Biomedicals
    United States, SolonUnclaimed profile
    DocebenoneGrade, purity and minimum order on request
    Price on request
    View

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

4 suppliers in 3 countries

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Docebenone price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Lipoxygenase Inhibitors

Roles

  • enzyme inhibitor
  • ferroptosis inhibitor
  • lipoxygenase inhibitor

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 Docebenone is traded under.

HS 2914.69Indicative HS code

Quinones, other

World exports in 2024
$162M
−10.1% vs 2023, imports $157M
2019 to 2024
Top exporters
  1. China32.8%
  2. Netherlands29.3%
  3. Japan13.8%
Top importers
  1. United States23.0%
  2. India * partner reported16.1%
  3. Thailand7.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Docebenone?

Docebenone is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as a ferroptosis inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor.

What is the CAS number of Docebenone?

The CAS registry number of Docebenone is 80809-81-0.

What is the molecular formula and weight of Docebenone?

The molecular formula of Docebenone is C21H26O3 and its molar mass is 326.44 g/mol.

What is Docebenone used for?

Known uses and roles of Docebenone include building blocks in research and laboratory, enzyme inhibitor, ferroptosis inhibitor, lipoxygenase inhibitor and lipoxygenase inhibitors.

Is Docebenone hazardous?

Docebenone carries the GHS signal word "Warning". Main hazards: causes skin irritation, causes serious eye irritation, may cause respiratory irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Docebenone?

Docebenone is usually classified under HS code 291469 (Quinones, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Docebenone?

CompoundList lists 4 suppliers of Docebenone in United States, China and France. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Docebenone?

Suppliers quote Docebenone 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 Docebenone

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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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