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Substance Name: Cholecalciferol [USP:BAN:JAN:ISO]
RN: 67-97-0
UNII: 1C6V77QF41
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N

Note

  • Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24.

Molecular Formula

  • C27-H44-O

Molecular Weight

  • 384.6436
 

Classification Codes

  • Bone Density Conservation Agents
  • Calcium-Regulating Hormones and Agents
  • Growth Substances
  • Human Data
  • Micronutrients
  • Reproductive Effect
  • Rodenticide
  • Vitamin (Antirachitic)
  • Vitamins

Names and Synonyms

Name of Substance

  • 9,10-Secocholestra-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-
  • Cholecalciferol
  • Cholecalciferol [USP:BAN:JAN:ISO]
  • Colecalciferol [INN]
  • Vitamin D3

MeSH Heading

  • Cholecalciferol

Synonyms

  • 7-Dehydrocholesterol, irradiated
  • 7-Dehydrocholestrol, activated
  • 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol
  • 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol
  • Activated 7-dehydrocholesterol
  • Arachitol
  • Calciol
  • CC
  • CCRIS 6286
  • Cholecalciferol
  • Cholecalciferol, D3
  • Cholecalciferolum
  • Colecalciferol
  • Colecalciferol D3
  • Colecalciferolo
  • Colecalciferolo [DCIT]
  • Colecalciferolum
  • Colecalciferolum [INN-Latin]
  • Colecalcipherol
  • D3-Vicotrat
  • D3-Vigantol
  • Delsterol
  • Deparal
  • DP-R206
  • Duphafral D3 1000
  • Ebivit
  • EINECS 200-673-2
  • EPA Pesticide Chemical Code 202901
  • HSDB 820
  • Irradiated 7-dehydrocholesterol
  • NEO Dohyfral D3
  • NSC 375571
  • Oleovitamin D3
  • Quintox
  • Rampage
  • Ricketon
  • Trivitan
  • UNII-1C6V77QF41
  • Vi-de-3-hydrosol
  • Vi-De3
  • Vigantol
  • Vigantol Oil
  • Vigorsan
  • Vitamin D3
  • Vitinc dan-dee-3

Systematic Names

  • 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-
  • Colecalciferol
  • Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3Z)-
  • Vitamin D3

Superlist Names

  • 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol
  • Cholecalciferol
  • Vitamin D3

Registry Numbers

CAS Registry Number

  • 67-97-0

FDA UNII

  • 1C6V77QF41

Other Registry Numbers

  • 8024-19-9
  • 8050-67-7

System Generated Number

  • 0000067970

Structure Descriptors

InChI

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

InChIKey

QYSXJUFSXHHAJI-YRZJJWOYSA-N

Smiles

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 80mg/kg (80mg/kg) GASTROINTESTINAL: OTHER CHANGES

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Journal of the American Veterinary Medical Association. Vol. 193, Pg. 211, 1988.
duck LD50 oral > 2gm/kg (2000mg/kg)   Veterinary and Human Toxicology. Vol. 41, Pg. 344, 1999.
infant TDLo oral 39mg/kg/34W-I (39mg/kg) BEHAVIORAL: ANOREXIA (HUMAN

BEHAVIORAL: IRRITABILITY

GASTROINTESTINAL: DECREASED MOTILITY OR CONSTIPATION		 British Medical Journal. Vol. 295, Pg. 1173, 1987.
mouse LD50 intraperitoneal 136mg/kg (136mg/kg)   Veterinary and Human Toxicology. Vol. 31, Pg. 105, 1989.
mouse LD50 oral 42500ug/kg (42.5mg/kg)   Defense des Vegetaux. Vol. 43(255-256), Pg. 14, 1989.
rat LD50 oral 42mg/kg (42mg/kg)   Toxicology and Applied Pharmacology. Vol. 43, Pg. 125, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 84.5 deg C   EXP
log P (octanol-water) 10.24 (none)   EST
Atmospheric OH Rate Constant 2.70E-10 cm3/molecule-sec 25 EST

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