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Screening compounds

Fumarprotocetraric acid

Also known as Fumaroprotocetraric Acid, 4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid, 4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid

CAS 489-50-9Formula C22H16O12Molar mass 472.36 g/molEC 207-698-8
GHS signal word: Warning. Pictograms: Harmful or irritant 2 suppliers listed
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Fumarprotocetraric acid chemical structure, C22H16O12, CAS 489-50-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
489-50-9
Formula
C22H16O12
Molar mass
472.36 g/mol
EC number
207-698-8
HS code
293220
Category
Screening compounds

What is Fumarprotocetraric acid?

Plain description, key identifiers and synonyms

Fumarprotocetraric acid is a carbonyl compound.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
CAS number
489-50-9
EC number
207-698-8
Molecular formula
C22H16O12
UNII
5VJ6J3A960
InChIKey
VEGGRTFDFMUBPD-ONEGZZNKSA-N
InChI
InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+
Canonical SMILES
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2
Isomeric SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O

Synonyms

  • Fumaroprotocetraric Acid
  • 4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 4-(((E)-3-carboxyprop-2-enoyl)oxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-benzo(b)(1,4)benzodioxepine-2-carboxylic acid
  • 4-(((E)-3-carboxyprop-2-enoyl)oxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylic acid
  • 9-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
  • Fumarprotocetraricacid
  • 4-(3-carboxyprop-2-enoyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
  • (E)-2-Butenedioic acid,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester
  • (E)-But-2-enedioic acid mono-(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-ylmethyl) ester
  • 10-formyl-3,9-dihydroxy-4-[[(E)-4-hydroxy-4-oxo-but-2-enoyl]oxymethyl]-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 2-Butenedioic acid (2E)-, 1-((7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo(b,E)(1,4)dioxepin-9-yl)methyl) ester
  • 2-butenedioic acid, mono[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester, (2E)-
  • 9-(3-Carboxy-acryloyloximethyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid
  • 9-[((2E)-3-Carboxyprop-2-enoyloxy)methyl]-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo[b,e]1,4-dioxepin-7-carboxylic acid
  • But-2-enedioic acid mono-(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-ylmethyl) ester
  • Fumaric acid, 9-monoester with 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo(b,E)(1,4)dioxepin-7-carboxylic 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
472.36 g/molcalc.
Exact mass
472.0642 Dacalc.
LogP (octanol/water)
2.23calc.
Topological polar surface area
194 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
6calc.
Heavy atoms
34calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.14calc.
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=C1Oc2ccccc2Oc2ccccc21

O=C1Oc2ccccc2Oc2ccccc21

3 rings, 16 atoms, the 11H-Dibenzo(b,e)(1,4)dioxepin-11-one ring system.

73 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

  • H317May cause an allergic skin reaction.
Precautionary statements (8)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • 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

Fumarprotocetraric acid suppliers

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Where suppliers are based

2 suppliers in 2 countries

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Fumarprotocetraric acid price

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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 Fumarprotocetraric acid is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Fumarprotocetraric acid, based on the data on this page

What is Fumarprotocetraric acid?

Fumarprotocetraric acid is a carbonyl compound.

What is the CAS number of Fumarprotocetraric acid?

The CAS registry number of Fumarprotocetraric acid is 489-50-9.

What is the molecular formula and weight of Fumarprotocetraric acid?

The molecular formula of Fumarprotocetraric acid is C22H16O12 and its molar mass is 472.36 g/mol.

What is Fumarprotocetraric acid used for?

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

Is Fumarprotocetraric acid hazardous?

Fumarprotocetraric acid carries the GHS signal word "Warning". Main hazards: may cause an allergic skin reaction. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Fumarprotocetraric acid?

Fumarprotocetraric acid is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Fumarprotocetraric acid?

CompoundList lists 2 suppliers of Fumarprotocetraric acid in Australia and China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Fumarprotocetraric acid?

Suppliers quote Fumarprotocetraric acid 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

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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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