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Substance Name: Hexestrol [INN]
RN: 84-16-2
UNII: 10BI795R7D
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-N

Note

  • A synthetic estrogen that has been used as a hormonal antineoplastic agent.

Molecular Formula

  • C18-H22-O2

Molecular Weight

  • 270.3698
 

Classification Codes

  • Antineoplastic Agents
  • Antineoplastic Agents, Hormonal
  • Drug / Therapeutic Agent
  • Estrogens
  • Estrogens, Non-Steroidal
  • Hormone
  • Hormones
  • Hormones, Hormone Substitutes, and Hormone Antagonists
  • Mutation Data
  • Reproductive Effect
  • Tumor Data
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Names and Synonyms

Results Name

  • Hexestrol [INN]

Name of Substance

  • Hexestrol
  • Hexestrol [INN]

MeSH Heading

  • Hexestrol

Synonyms

  • CCRIS 9073
  • Cycloestrol
  • EINECS 201-518-1
  • erythro-Hexestrol
  • Erythrohexestrol
  • Estra-Plex
  • Estrifar
  • Estronal
  • Extra-plex
  • gamma,delta-Di(p-hydroxyphenyl)-hexane
  • Hexanoestrol
  • Hexestrofen
  • Hexestrol
  • Hexestrol (VAN)
  • Hexoestrol
  • Hexron
  • Hormoestrol
  • HSDB 2149
  • meso-3,4-Bis(p-hydroxyphenyl)-n-hexane
  • meso-3,4-Di(p-hydroxyphenyl)-n-hexane
  • meso-Hexestrol
  • Mesohexestrol
  • NSC 9894
  • Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-
  • Sinestrol
  • Synestrol
  • Synthovo
  • Syntrogene
  • Threo-hexestrol
  • UNII-10BI795R7D

Systematic Names

  • (R*,S*)-4,4'-(1,2-Diethylethylene)bis(phenol)
  • Phenol, 4,4'-((1R,2S)-1,2-diethyl-1,2-ethanediyl)bis-, rel-
  • Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-
  • Phenol, 4,4'-(1,2-diethylethylene)di-, meso-

Superlist Name

  • Hexoestrol [Nonsteroidal oestrogens]

Registry Numbers

CAS Registry Number

  • 84-16-2

FDA UNII

  • 10BI795R7D

System Generated Number

  • 0000084162

Structure Descriptors

InChI

1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

InChIKey

PBBGSZCBWVPOOL-HDICACEKSA-N

Smiles

CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Drugs in Japan Vol. 6, Pg. 743, 1982.
mouse LD50 oral 1gm/kg (1000mg/kg)   Drugs in Japan Vol. 6, Pg. 743, 1982.
mouse LD50 subcutaneous > 3gm/kg (3000mg/kg)   Drugs in Japan Vol. 6, Pg. 744, 1982.
rat LD50 intraperitoneal 200mg/kg (200mg/kg)   Drugs in Japan Vol. 6, Pg. 743, 1982.
rat LD50 oral > 2gm/kg (2000mg/kg)   Drugs in Japan Vol. 6, Pg. 744, 1982.
rat LD50 subcutaneous 1gm/kg (1000mg/kg)   Drugs in Japan Vol. 6, Pg. 743, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 186.5 deg C   EXP
log P (octanol-water) 5.600 (none)   EST
Water Solubility 12 mg/L 37 EXP
Atmospheric OH Rate Constant 8.90E-11 cm3/molecule-sec 25 EST

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