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Substance Name: Cephaeline dihydrochloride
RN: 5853-29-2
UNII: 5QL8Q0680S
InChIKey: YAOHSWWVTZSRQM-JBKGYMEJSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C28-H38-N2-O4.2Cl-H

Molecular Weight

  • 539.54
 
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Names and Synonyms

Name of Substance

  • Cephaeline dihydrochloride

Synonyms

  • (-)-Cephaeline dihydrochloride
  • 7',10,11-Trimethoxyemetan-6'-ol dihydrochloride
  • CEPHAELINE HCL
  • Cephaleine hydrochloride
  • EINECS 227-463-3
  • NSC 32944
  • UNII-5QL8Q0680S

Systematic Names

  • Cephaeline hydrochloride
  • Cephaeline, dihydrochloride (8CI)
  • Emetan-6'-ol, 7',10,11-trimethoxy-, dihydrochloride (9CI)

Registry Numbers

CAS Registry Number

  • 5853-29-2

FDA UNII

  • 5QL8Q0680S

System Generated Number

  • 0005853292

Molecular Formulas

Molecular Formula

  • C28-H38-N2-O4.2Cl-H

Molecular Formula Fragments

  • C28-H38-N2-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C28H38N2O4.2ClH/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;;/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3;2*1H/t17-,20-,23+,24-;;/m0../s1

InChIKey

YAOHSWWVTZSRQM-JBKGYMEJSA-N

Smiles

Cl.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo subcutaneous 8mg/kg (8mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 10, Pg. 73, 1917/1918.
mouse LD50 intraperitoneal 20530ug/kg (20.53mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse LD50 oral 74970ug/kg (74.97mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
rat LD50 intraperitoneal 10mg/kg (10mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 104, Pg. 421, 1952.
rat LDLo subcutaneous 6500ug/kg (6.5mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 10, Pg. 73, 1917/1918.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.360 (none)   EST
Water Solubility 2.65E+05 mg/L 18 EXP
Vapor Pressure 2.58E-20 mm Hg 25 EST
Henry's Law Constant 4.85E-26 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.24E-10 cm3/molecule-sec 25 EST

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