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Substance Name: Nivalenol
RN: 23282-20-4
UNII: 5WOP02RM1U
InChIKey: UKOTXHQERFPCBU-XBXCNEFVSA-N

Classification Codes

  • Mutation Data
  • Natural Product
  • Skin / Eye Irritant
  • Tumor Data

Molecular Formula

  • C15-H20-O7

Molecular Weight

  • 312.316
 
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Names and Synonyms

Name of Substance

  • Nivalenol

Synonyms

  • 12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one
  • 3-alpha,4-beta,7-alpha,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one
  • 3-alpha,4-beta,7-alpha,15-Tetrahydroxyscirp-9-en-8-one
  • BRN 3625724
  • CCRIS 4141
  • HSDB 3517
  • Nivalenol
  • NSC 269143
  • Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3alpha,4beta,7alpha)-
  • Trichothec-9-en-8-one, 12,13-epoxy-3alpha,4beta,7alpha,15-tetrahydroxy-
  • UNII-5WOP02RM1U

Systematic Names

  • Nivalenol
  • Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3-alpha,4-beta,7-alpha)-
  • Trichothec-9-en-8-one, 12,13-epoxy-3alpha,4beta,7alpha,15-tetrahydroxy- (8CI)

Superlist Name

  • Nivalenol

Registry Numbers

CAS Registry Number

  • 23282-20-4

FDA UNII

  • 5WOP02RM1U

System Generated Number

  • 0023282204

Structure Descriptors

InChI

InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1

InChIKey

UKOTXHQERFPCBU-XBXCNEFVSA-N

Smiles

CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 4mg/kg (4mg/kg) GASTROINTESTINAL: OTHER CHANGES

BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE

ENDOCRINE: OTHER CHANGES		 Cancer Research. Vol. 28, Pg. 2393, 1968.
mouse LD50 intravenous 6300ug/kg (6.3mg/kg) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"		 Fundamental and Applied Toxicology. Vol. 4, Pg. S124, 1984.
mouse LD50 oral 5mg/kg (5mg/kg)   Eisei Kagaku. Hygienic Chemistry. Vol. 30, Pg. 251, 1984.
mouse LD50 subcutaneous 5200ug/kg (5.2mg/kg)   Japanese Journal of Experimental Medicine. Vol. 42, Pg. 91, 1972.
rat LD50 intraperitoneal 4100ug/kg (4.1mg/kg)   Shokuhin Eiseigaku Zasshi. Food Hygiene Journal. Vol. 31, Pg. 144, 1990.
rat LD50 oral 19500ug/kg (19.5mg/kg)   Shokuhin Eiseigaku Zasshi. Food Hygiene Journal. Vol. 31, Pg. 144, 1990.
rat LD50 subcutaneous 900ug/kg (0.9mg/kg)   Developments in Food Science. Vol. 4, Pg. 135, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 222 dec deg C   EXP
log P (octanol-water) -2.240 (none)   EST
Atmospheric OH Rate Constant 1.50E-10 cm3/molecule-sec 25 EST

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