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Substance Name: Cicutoxin
RN: 505-75-9
UNII: 6F9YP2TYQ0
InChIKey: FQVNSJQTSOVRKZ-JNRDBWBESA-N

Note

  • Highly unsaturated higher alcohol that is poisonous substance in water hemlock (Ciculata maculata).

Classification Code

  • Natural Product

Molecular Formula

  • C17-H22-O2

Molecular Weight

  • 258.3588
 
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Names and Synonyms

Name of Substance

  • Cicutoxin

Synonyms

  • Cicutoxin
  • HSDB 3472
  • trans-Heptadeca-8,10,12-triene-4,6-diyne-1,14-diol
  • UNII-6F9YP2TYQ0

Systematic Name

  • 8,10,12-Heptadecatriene-4,6-diyne-1,14-diol, (E,E,E)-(-)-

Registry Numbers

CAS Registry Number

  • 505-75-9

FDA UNII

  • 6F9YP2TYQ0

System Generated Number

  • 0000505759

Structure Descriptors

InChI

1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1

InChIKey

FQVNSJQTSOVRKZ-JNRDBWBESA-N

Smiles

CCC[C@@H](O)\C=C\C=C\C=C\C#CC#CCCCO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 5360ug/kg (5.36mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 52, Pg. 29S, 1956.
cat LDLo oral 7mg/kg (7mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
frog LDLo unreported 61mg/kg (61mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
mouse LD50 intraperitoneal 48300ug/kg (48.3mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 52, Pg. 29S, 1956.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 54 deg C   EXP
log P (octanol-water) 4.550 (none)   EST
Atmospheric OH Rate Constant 2.66E-10 cm3/molecule-sec 25 EST

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