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Screening compounds

Alberon

Also known as 5-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorosulphophenyl)methyl)-3-methylsalicylic acid, 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid, 5-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl)-2-hydroxy-3-methylbenzoic acid

CAS 94086-53-0Formula C23H16Cl2O9SMolar mass 539.35 g/molEC 301-841-9
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Alberon chemical structure, C23H16Cl2O9S, CAS 94086-53-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
94086-53-0
Formula
C23H16Cl2O9S
Molar mass
539.35 g/mol
EC number
301-841-9
HS code
291899
Category
Screening compounds

What is Alberon?

Plain description, key identifiers and synonyms

Alberon is a chemical substance with the molecular formula C23H16Cl2O9S and a molar mass of 539.35 g/mol. Its CAS registry number is 94086-53-0. The IUPAC name is 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CAS number
94086-53-0Other or deprecated CAS: 1667-99-8
EC number
301-841-9
Molecular formula
C23H16Cl2O9S
InChIKey
GNKCWVPIWVNYKN-SFQUDFHCSA-N
InChI
InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)/b17-12+
Canonical SMILES
CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
Isomeric SMILES
CC1=CC(=CC(=C1O)C(=O)O)/C(=C\2/C=C(C(=O)C(=C2)C(=O)O)C)/C3=C(C=CC(=C3Cl)S(=O)(=O)O)Cl

Synonyms

  • 5-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorosulphophenyl)methyl)-3-methylsalicylic acid
  • 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
  • 5-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl)-2-hydroxy-3-methylbenzoic acid
  • 5-[(E)-(3-carboxy-5-methyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfo-phenyl)methyl]-2-hydroxy-3-methyl-benzoic acid

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
539.35 g/molcalc.
Exact mass
537.9892 Dacalc.
LogP (octanol/water)
4.29calc.
Topological polar surface area
166.3 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
35calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.09calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (1 violation)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(=C(c2ccccc2)c2ccccc2)C=C1

O=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1

3 rings, 20 atoms, the 4-Benzhydrylidenecyclohexa-2,5-dien-1-one ring system.

101 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.

Alberon suppliers

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Alberon 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

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 Alberon is traded under.

HS 2918.99Indicative HS code

Carboxylic acids, with additional oxygen function (not alcohol, phenol, aldehyde or ketone)…

World exports in 2024
$1.46B
−1.1% vs 2023, imports $1.54B
2019 to 2024
Top exporters
  1. China40.0%
  2. India * partner reported26.6%
  3. Germany8.0%
Top importers
  1. United States25.6%
  2. Brazil6.7%
  3. Argentina5.9%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Alberon?

Alberon is a chemical substance with the molecular formula C23H16Cl2O9S and a molar mass of 539.35 g/mol. Its CAS registry number is 94086-53-0. The IUPAC name is 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

What is the CAS number of Alberon?

The CAS registry number of Alberon is 94086-53-0. Other or deprecated CAS numbers: 1667-99-8.

What is the molecular formula and weight of Alberon?

The molecular formula of Alberon is C23H16Cl2O9S and its molar mass is 539.35 g/mol.

What is Alberon used for?

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

Is Alberon hazardous?

No GHS hazard classification for Alberon 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 Alberon?

Alberon is usually classified under HS code 291899 (Carboxylic acids with additional oxygen function and their anhydrides, halides…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Alberon?

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What is the price of Alberon?

Suppliers quote Alberon 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 Alberon

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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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