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Substance Name: Acenocoumarol [INN:BAN:NF]
RN: 152-72-7
UNII: I6WP63U32H
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N

Note

  • A coumarin that is used as an anticoagulant. Its actions and uses are similar to those of WARFARIN. (From Martindale, The Extra Pharmacopoeia, 30th ed, p233)

Molecular Formula

  • C19-H15-N-O6

Molecular Weight

  • 353.3285
 

Classification Codes

  • Anticoagulants
  • Drug / Therapeutic Agent
  • Hematologic Agents
  • Human Data
  • Reproductive Effect
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Names and Synonyms

Name of Substance

  • Acenocoumarol
  • Acenocoumarol [INN:BAN:NF]

MeSH Heading

  • Acenocoumarol

Synonyms

  • 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-
  • 3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin
  • 3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin
  • 3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin
  • 3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin
  • 3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin
  • 4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one
  • Acenocoumarin
  • Acenocoumarol
  • Acenocoumarolum
  • Acenocoumarolum [INN-Latin]
  • Acenocumarol
  • Acenocumarolo
  • Acenocumarolo [DCIT]
  • Acenocumarolum
  • Acenokumarin
  • Acenokumarin [Czech]
  • Acitrom
  • Ascumar
  • EINECS 205-807-3
  • G 23350
  • G-23,350
  • G-23350
  • G23350
  • HSDB 3201
  • Neositron
  • Nicoumalone
  • Nicumalon
  • Nitrophenylacetylethyl-4-hydroxycoumarine
  • Nitrovarfarian
  • Nitrowarfarin
  • Sincoumar
  • Sinkumar
  • Sinthrom
  • Sinthrome
  • Sintrom
  • Sintroma
  • Syncoumar
  • Syncumar
  • Syntrom
  • Trombostop
  • UNII-I6WP63U32H
  • Zotil

Systematic Names

  • 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-
  • Acenocoumarol
  • Coumarin, 3-(alpha-acetonyl-p-nitrobenzyl)-4-hydroxy-

Registry Numbers

CAS Registry Number

  • 152-72-7

FDA UNII

  • I6WP63U32H

Other Registry Number

  • 70897-81-3

System Generated Number

  • 0000152727

Structure Descriptors

InChI

1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

InChIKey

VABCILAOYCMVPS-UHFFFAOYSA-N

Smiles

c1([C@@H](c2ccc([N+](=O)[O-])cc2)CC(C)=O)c(c2c(cccc2)oc1=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 115mg/kg (115mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 6, 1989.
mouse LD50 oral 1470mg/kg (1470mg/kg)   Therapie. Vol. 11, Pg. 85, 1956.
rat LD50 oral 513mg/kg (513mg/kg)   "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 3, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 197 deg C   EXP
log P (octanol-water) 1.98 (none)   EXP
Water Solubility 49.1 mg/L 25 EST
Vapor Pressure 2.85E-14 mm Hg 25 EST
Henry's Law Constant 8.99E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.96E-11 cm3/molecule-sec 25 EST

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