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Screening compounds

Aphthosin

Also known as [3-hydroxy-4-[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenoxy]carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate, (3-hydroxy-4-(3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenoxy)carbonyl-5-methylphenyl) 2-hydroxy-4-methoxy-6-methylbenzoate

CAS 31449-13-5Formula C34H30O13Molar mass 646.60 g/mol
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Aphthosin chemical structure, C34H30O13, CAS 31449-13-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
31449-13-5
Formula
C34H30O13
Molar mass
646.60 g/mol
HS code
291899
Category
Screening compounds

What is Aphthosin?

Plain description, key identifiers and synonyms

Aphthosin is a carbonyl compound.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[3-hydroxy-4-[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenoxy]carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate
CAS number
31449-13-5
Molecular formula
C34H30O13
InChIKey
VIOAANSIBLJPLO-UHFFFAOYSA-N
InChI
InChI=1S/C34H30O13/c1-15-7-19(43-5)11-23(35)28(15)32(40)46-21-9-17(3)30(25(37)13-21)34(42)47-22-10-18(4)29(26(38)14-22)33(41)45-20-8-16(2)27(24(36)12-20)31(39)44-6/h7-14,35-38H,1-6H3
SMILES (canonical and isomeric)
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC4=CC(=C(C(=C4)C)C(=O)OC)O)O)O)O)OC

Synonyms

  • [3-hydroxy-4-[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenoxy]carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate
  • (3-hydroxy-4-(3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenoxy)carbonyl-5-methylphenyl) 2-hydroxy-4-methoxy-6-methylbenzoate

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
646.60 g/molcalc.
Exact mass
646.1686 Dacalc.
LogP (octanol/water)
5.2calc.
Topological polar surface area
195.4 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
13calc.
Rotatable bonds
8calc.
Heavy atoms
47calc.
Rings
4calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.18calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Fails (3 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=C(Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccccc3)cc2)cc1)c1ccccc1

O=C(Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccccc3)cc2)cc1)c1ccccc1

4 rings, 33 atoms, the 4-(Phenoxycarbonyl)phenyl 4-(benzoyloxy)benzoate ring system.

1 other chemical 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.

Aphthosin suppliers

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Aphthosin 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 Aphthosin 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 Aphthosin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Aphthosin?

Aphthosin is a carbonyl compound.

What is the CAS number of Aphthosin?

The CAS registry number of Aphthosin is 31449-13-5.

What is the molecular formula and weight of Aphthosin?

The molecular formula of Aphthosin is C34H30O13 and its molar mass is 646.60 g/mol.

What is Aphthosin used for?

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

Is Aphthosin hazardous?

No GHS hazard classification for Aphthosin 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 Aphthosin?

Aphthosin 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 Aphthosin?

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What is the price of Aphthosin?

Suppliers quote Aphthosin 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 Aphthosin

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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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