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Substance Name: Batrachotoxin
RN: 23509-16-2
UNII: TSG6XHX09R
InChIKey: ISNYUQWBWALXEY-OMIQOYQYSA-N

Molecular Formula

  • C31-H42-N2-O6

Molecular Weight

  • 538.6808
 
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Names and Synonyms

Name of Substance

  • Batrachotoxin

Synonyms

  • Batrachotoxinin A, 20-(2,4-dimethyl-1H-pyrrole-3-carboxylate)
  • BTX
  • UNII-TSG6XHX09R

Systematic Names

  • Batrachotoxin
  • Betrachotoxinin A, 20-alpha-(2,4-dimethyl-1H-pyrrole-3-carboxylate)
  • Betrachotoxinin A, 20-alpha-(2,4-dimethyl-1H-pyrrole-3-carboxylate) (9CI)

Registry Numbers

CAS Registry Number

  • 23509-16-2

FDA UNII

  • TSG6XHX09R

System Generated Number

  • 0023509162

Structure Descriptors

InChI

1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1

InChIKey

ISNYUQWBWALXEY-OMIQOYQYSA-N

Smiles

C[C@H](OC(=O)c1c(C)c[nH]c1C)C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C@]56O[C@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2ug/kg (0.002mg/kg)   Toxicon. Vol. 7, Pg. 315, 1969.
mouse LD50 subcutaneous 2ug/kg (0.002mg/kg)   Clinical Toxicology. Vol. 4, Pg. 331, 1971.
mouse LD50 unreported 1150ng/kg (0.00115mg/kg)   Journal of the American Chemical Society. Vol. 87, Pg. 124, 1965.
mouse LDLo intravenous 2700ng/kg (0.0027mg/kg)   Toxicon. Vol. 8, Pg. 85, 1970.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.860 (none)   EST
Atmospheric OH Rate Constant 5.40E-10 cm3/molecule-sec 25 EST

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