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Heterocyclic compounds

Ochratoxin C

Also known as Ochratoxin A ethyl ester, Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, ethyl ester, L-, L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl ester, (R)-

CAS 4865-85-4Formula C22H22ClNO6Molar mass 431.87 g/molEC 834-245-7
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Serious health hazard 1 supplier listed
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Ochratoxin C chemical structure, C22H22ClNO6, CAS 4865-85-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
4865-85-4
Formula
C22H22ClNO6
Molar mass
431.87 g/mol
Appearance
Amorphous solid
HS code
293220
Category
Heterocyclic compounds
Illustrative photo, a shrink wrapped pallet of kraft paper sacks in a chemical plant
Typical packagingIllustrative packaging image, not the actual product

What is Ochratoxin C?

Plain description, key identifiers and synonyms

Ochratoxin C is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as a mycotoxin, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, a member of isochromanes and an alpha-amino acid ester. It is functionally related to an ochratoxin A.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
CAS number
4865-85-4 CAS number cross-checked
EC number
834-245-7
Molecular formula
C22H22ClNO6
UNII
0DY21HW450
MDL number
MFCD11983147
InChIKey
BPZZWRPHVVDAPT-PXAZEXFGSA-N
InChI
InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1
Canonical SMILES
CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)OC(C)C2
Isomeric SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl

Synonyms

  • Ochratoxin A ethyl ester
  • Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, ethyl ester, L-
  • L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl ester, (R)-
  • L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, ethyl ester, (R)-
  • ethyl 2-((5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido)-3-phenylpropanoate
  • 5-Chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboximidic acid
  • ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
  • ethyl N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalaninate
  • L-Phenylalanine, N-(((3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl ester
  • L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-, ethyl ester
  • ethyl ((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochromane-7-carbonyl)-L-phenylalaninate
  • Ochratoxin C Solution in Acetonitrile, 10ug/mL
  • ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoate
  • ethyl (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoate
  • Ethyl 2-([(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino)-3-phenylpropanoate #
  • ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninate

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

Appearance
Amorphous solidexp.

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
431.87 g/molcalc.
Exact mass
431.1136 Dacalc.
LogP (octanol/water)
3.05calc.
Topological polar surface area
101.9 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
6calc.
Heavy atoms
30calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.32calc.
Formal charge
0calc.
Stereocentres
2calc.
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=C(NCCc1ccccc1)c1ccc2c(c1)C(=O)OCC2

O=C(NCCc1ccccc1)c1ccc2c(c1)C(=O)OCC2

3 rings, 22 atoms.

32 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)
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H300Fatal if swallowed.
  • H310Fatal in contact with skin.
  • H330Fatal if inhaled.
  • H340May cause genetic defects.
  • H350May cause cancer.
Precautionary statements (20)
  • P203Obtain, read and follow all safety instructions before use.
  • 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.
  • P318If exposed or concerned, get medical advice.
  • 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

Ochratoxin C suppliers

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Ochratoxin C 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

Experimentally as teratogen and carcinogen (Ochratoxins).

Roles

  • Aspergillus metabolite
  • Penicillium metabolite
  • eukaryotic metabolite
  • fungal metabolite
  • metabolite
  • mycotoxin
  • poison
  • toxin

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

Frequently asked questions

Quick answers about Ochratoxin C, based on the data on this page

What is Ochratoxin C?

Ochratoxin C is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as a mycotoxin, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, a member of isochromanes and an alpha-amino acid ester. It is functionally related to an ochratoxin A.

What is the CAS number of Ochratoxin C?

The CAS registry number of Ochratoxin C is 4865-85-4.

What is the molecular formula and weight of Ochratoxin C?

The molecular formula of Ochratoxin C is C22H22ClNO6 and its molar mass is 431.87 g/mol.

What is Ochratoxin C used for?

Experimentally as teratogen and carcinogen (Ochratoxins).

Is Ochratoxin C hazardous?

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

What is the HS code of Ochratoxin C?

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

Where can I buy Ochratoxin C?

CompoundList lists 1 supplier of Ochratoxin C in Australia. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Ochratoxin C?

Suppliers quote Ochratoxin C 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 Ochratoxin C

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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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