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Substance Name: Difenacoum [BSI:ISO]
RN: 56073-07-5
UNII: SBA3K9U26B
InChIKey: FVQITOLOYMWVFU-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Anticoagulants
  • Hematologic Agents
  • Pesticides
  • Rodenticide
  • Rodenticides

Molecular Formula

  • C31-H24-O3

Molecular Weight

  • 444.528
 
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Names and Synonyms

Results Name

  • Difenacoum [BSI:ISO]

Name of Substance

  • Difenacoum
  • Difenacoum [BSI:ISO]

Synonyms

  • 2H-1-Benzopyran-2-one, 3-(3-(1,1'-biphenyl)-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-
  • 3-(3-(1,1'-Biphenyl)-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-1-benzopyran-2-one
  • 3-(3-Biphenyl-4-yl-1,2,3,4-tetrahydro-1-naphthyl)-4-hydroxycoumarin
  • Difenacoum
  • Difenakum
  • Difenakum [Czech]
  • Diphenacoum
  • EINECS 259-978-4
  • HSDB 6609
  • Neosorexa
  • Neosorexa PP580
  • Ratak
  • UNII-SBA3K9U26B
  • WBA 8107

Systematic Names

  • 2H-1-Benzopyran-2-one, 3-(3-(1,1'-biphenyl)-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-
  • 3-(3-Biphenyl-4-yl-1,2,3,4-tetrahydro-1-naphthyl)-4-hydroxycoumarin
  • 3-(3-p-Diphenyl-1,2,3,4-tetrahydronaphth-1-yl) -4-hydroxycoumarin
  • Coumarin, 3-(3-(4-biphenylyl)-1,2,3,4-tetrahydro-1-naphthyl)-4-hydroxy-

Registry Numbers

CAS Registry Number

  • 56073-07-5

FDA UNII

  • SBA3K9U26B

System Generated Number

  • 0056073075

Structure Descriptors

InChI

1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

InChIKey

FVQITOLOYMWVFU-UHFFFAOYSA-N

Smiles

c1([C@@H]2c3c(C[C@@H](C2)c2ccc(c4ccccc4)cc2)cccc3)c(c2c(cccc2)oc1=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 oral 100mg/kg (100mg/kg)   Pesticide Manual. Vol. 9, Pg. 276, 1991.
chicken LD50 oral 50mg/kg (50mg/kg)   Defense des Vegetaux. Vol. 32, Pg. 27, 1978.
dog LD50 oral 50mg/kg (50mg/kg)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A146, Pg. 1983,
domestic animals - goat/sheep LD50 oral 100mg/kg (100mg/kg)   Defense des Vegetaux. Vol. 32, Pg. 27, 1978.
guinea pig LD50 oral 50mg/kg (50mg/kg)   Pesticide Manual. Vol. 9, Pg. 276, 1991.
mouse LD50 oral 800ug/kg (0.8mg/kg)   Pesticide Manual. Vol. 9, Pg. 276, 1991.
pig LD50 oral 80mg/kg (80mg/kg)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A146, Pg. 1983,
rabbit LD50 oral 2gm/kg (2000mg/kg)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A146, Pg. 1983,
rabbit LD50 skin 1gm/kg (1000mg/kg)   Pesticide Manual. Vol. 9, Pg. 276, 1991.
rat LD50 oral 680ug/kg (0.68mg/kg)   MARDI Research Bulletin. Vol. 12, Pg. 194, 1984.
rat LD50 skin > 50mg/kg (50mg/kg)   Pesticide Manual. Vol. 9, Pg. 276, 1991.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 216 deg C   EXP
log P (octanol-water) 7.620 (none)   EST
Water Solubility 0.031 mg/L 20 EXP
Vapor Pressure 1.20E-06 mm Hg 45 EXP
Atmospheric OH Rate Constant 6.17E-11 cm3/molecule-sec 25 EST

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