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Heterocyclic compounds

Ochratoxin B

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

CAS 4825-86-9Formula C20H19NO6Molar mass 369.37 g/molEC 621-766-8
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Harmful or irritant 4 suppliers listed
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Ochratoxin B chemical structure, C20H19NO6, CAS 4825-86-9
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Crystals from methanol
Melting point
221 °C
HS code
293220
Category
Heterocyclic compounds
UN number
UN 3462
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 B?

Plain description, key identifiers and synonyms

Ochratoxin B is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 g/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as a mycotoxin, a calcium channel blocker, an Aspergillus metabolite and a Penicillium metabolite. It is a monocarboxylic acid, a phenylalanine derivative, a member of isochromanes and a N-acyl-L-phenylalanine. It is a conjugate acid of an ochratoxin B(1-).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
CAS number
4825-86-9 CAS number cross-checked
EC number
621-766-8
Molecular formula
C20H19NO6
UNII
ECJ5WS94N2
InChIKey
DAEYIVCTQUFNTM-ABAIWWIYSA-N
InChI
InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
Canonical SMILES
CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
Isomeric SMILES
C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1

Synonyms

  • L-Phenylalanine, N-((3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-
  • Alanine, N-((8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, (-)-
  • L-Phenylalanine, N-(((3R)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-
  • Alanine, N-((8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, l-
  • Alanine, N-[(8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)-
  • L-Phenylalanine, N-[(3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-
  • L-Phenylalanine, N-[[(3R)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
  • 2-((8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido)-3-phenylpropanoic acid
  • 2-((hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)methylidene)amino)-3-phenylpropanoic acid
  • (2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
  • Ochratoxin B(OTB)
  • N-[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalanine
  • N-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalanine #
  • Ochratoxin B 10 |Ig/mL in Acetonitrile
  • 2-[((3R)-8-Hydroxy-3-methyl-1-oxoisochroman-7-yl)carbonylamino](2S)-3-phenylpr opanoic acid
  • Ochratoxin B 10 microg/mL in Acetonitrile
  • Ochratoxin B Solution in Acetonitrile, 100ug/mL
  • (2S)-2-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoic acid
  • N-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine
  • OTB

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
Crystals from methanolexp.
Melting point
221 °Cexp.

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
369.37 g/molcalc.
Exact mass
369.1212 Dacalc.
LogP (octanol/water)
1.92calc.
Topological polar surface area
112.9 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
5calc.
Heavy atoms
27calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.25calc.
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)
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H301Toxic if swallowed.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (19)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • 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.
  • 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.
  • 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).
  • P330Rinse mouth.
  • 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.
UN number
UN 3462

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 B suppliers

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All 4 suppliers
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Where suppliers are based

4 suppliers in 4 countries

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Ochratoxin B price

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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
  • antagonist
  • biophysical role
  • calcium channel blocker
  • calcium channel modulator
  • eukaryotic metabolite
  • fungal metabolite
  • membrane transport modulator
  • 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 B 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 B is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Ochratoxin B?

Ochratoxin B is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid.

What is the CAS number of Ochratoxin B?

The CAS registry number of Ochratoxin B is 4825-86-9.

What is the molecular formula and weight of Ochratoxin B?

The molecular formula of Ochratoxin B is C20H19NO6 and its molar mass is 369.37 g/mol.

What is Ochratoxin B used for?

Experimentally as teratogen and carcinogen (Ochratoxins).

Is Ochratoxin B hazardous?

Ochratoxin B carries the GHS signal word "Danger". Main hazards: toxic if swallowed, causes skin irritation, causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Ochratoxin B?

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

Where can I buy Ochratoxin B?

CompoundList lists 4 suppliers of Ochratoxin B in Australia, Czech Republic, Israel and United States. 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 B?

Suppliers quote Ochratoxin B 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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