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Substance Name: Ochratoxin A
RN: 303-47-9
UNII: 1779SX6LUY
InChIKey: RWQKHEORZBHNRI-INHVJJQHSA-N

Molecular Formula

  • C20-H18-Cl-N-O6

Molecular Weight

  • 403.816
 

Classification Codes

Classification Codes

  • Calcium Channel Blockers
  • Carcinogens
  • Cardiovascular Agents
  • Membrane Transport Modulators
  • Mutation Data
  • Natural Product
  • Noxae
  • Reproductive Effect
  • Tumor Data

Superlist Classification Codes

  • Overall Carcinogenic Evaluation: Group 2B
  • Reasonably Anticipated to be a Carcinogen
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Names and Synonyms

Name of Substance

  • Ochratoxin A

Synonyms

  • (-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine
  • (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1 H-2-benzopyran-7-yl)carbonyl)phenylalanine
  • 5-18-09-00056 (Beilstein Handbook Reference)
  • Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, (-)-
  • Antibiotic 9663
  • BRN 1301486
  • CCRIS 2382
  • EINECS 206-143-7
  • HSDB 4305
  • L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-
  • N-(((3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine
  • NCI-C56586
  • NSC 201422
  • Ochratoxin A
  • Phenylalanine - ochratoxin A
  • UNII-1779SX6LUY

Systematic Names

  • (R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo(c)pyran-7-yl)carbonyl)-3-phenylalanine
  • Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, (-)-
  • L-Phenylalanine, N-(((3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-
  • L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-
  • Ochratoxin A

Superlist Name

  • Ochratoxin A

Registry Numbers

CAS Registry Number

  • 303-47-9

FDA UNII

  • 1779SX6LUY

System Generated Number

  • 0000303479

Structure Descriptors

InChI

1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1

InChIKey

RWQKHEORZBHNRI-INHVJJQHSA-N

Smiles

c12c(c(c(C(N[C@@H](Cc3ccccc3)C(O)=O)=O)cc1Cl)O)C(O[C@@H](C2)C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 oral 3300ug/kg (3.3mg/kg) KIDNEY, URETER, AND BLADDER: OTHER CHANGES

LIVER: OTHER CHANGES

CARDIAC: PERICARDITIS
Applied Microbiology. Vol. 21, Pg. 492, 1971.
chicken LDLo subcutaneous 11mg/kg (11mg/kg) LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL" Applied Microbiology. Vol. 21, Pg. 492, 1971.
domestic animals - goat/sheep LD50 intravenous 1mg/kg (1mg/kg) LIVER: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA
CRC Critical Reviews in Toxicology. Vol. 2, Pg. 499, 1974.
duck LD50 oral 500ug/kg (0.5mg/kg) LIVER: FATTY LIVER DEGERATION Nature. Vol. 205, Pg. 1112, 1965.
mouse LD50 intraperitoneal 22mg/kg (22mg/kg)   Acta Pharmacologica et Toxicologica. Vol. 2, Pg. 109, 1946.
mouse LD50 intravenous 25710ug/kg (25.71mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Annales Recherches Veterinaires. Vol. 5, Pg. 233, 1974.
mouse LD50 oral 46mg/kg (46mg/kg)   Toxicology Letters. Vol. 25, Pg. 1, 1985.
quail LD50 oral 16500ug/kg (16.5mg/kg)   Poultry Science. Vol. 55, Pg. 786, 1976.
quail LD50 oral 16500ug/kg (16.5mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Poultry Science. Vol. 55, Pg. 786, 1976.
rat LD50 intraperitoneal 12600ug/kg (12.6mg/kg) SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
Annales Recherches Veterinaires. Vol. 5, Pg. 233, 1974.
rat LD50 intravenous 12750ug/kg (12.75mg/kg) SKIN AND APPENDAGES (SKIN): HAIR: OTHER

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Annales Recherches Veterinaires. Vol. 5, Pg. 233, 1974.
rat LD50 oral 20mg/kg (20mg/kg) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA Food and Cosmetics Toxicology. Vol. 6, Pg. 479, 1968.
rat LD50 unreported 22mg/kg (22mg/kg)   Indian Journal of Experimental Biology. Vol. 29, Pg. 813, 1991.
turkey LD50 oral 5900ug/kg (5.9mg/kg)   Poultry Science. Vol. 55, Pg. 786, 1976.
turkey LD50 oral 5900ug/kg (5.9mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Poultry Science. Vol. 55, Pg. 786, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 169 deg C   EXP
log P (octanol-water) 4.74 (none)   EXP
Water Solubility 0.987 mg/L 25 EST
Vapor Pressure 3.31E-16 mm Hg 25 EST
Henry's Law Constant 3.12E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.48E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.