Compound: Difenacoum
SMILES: O=c1c2c(oc(c1C3c4c(cccc4)CC(C3)c5ccc(-c6ccccc6)cc5)O)cccc2
InChIKey: NZOWVZVFSVRNOR-UHFFFAOYSA-N
Synonyms: Difenacoum, 56073-07-5, Neosorexa, Diphenacoum, Difenakum, Neosorexa PP580, WBA 8107, SBA3K9U26B, DTXSID2058128, 3-(3-Biphenyl-4-yl-1,2,3,4-tetrahydro-1-naphthyl)-4-hydroxycoumarin, 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, COUMARIN, 3-(3-(4-BIPHENYLYL)-1,2,3,4-TETRAHYDRO-1-NAPHTHYL)-4-HYDROXY-, 3-(3-p-Diphenyl-1,2,3,4-tetrahydronaphth-1-yl)-4-hydroxycoumarin, 2H-1-Benzopyran-2-one, 3-(3-[1,1'-biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-, RefChem:133548, DTXCID5031896, 2-hydroxy-3-(3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-4H-chromen-4-one, 259-978-4, Ratak, PP, rat, Difenakum [Czech], Difenacoum [BSI:ISO], Difenacoum [ISO], HSDB 6609, C31H24O3, EINECS 259-978-4, UNII-SBA3K9U26B, Neosorex, 2H-1-Benzopyran-2-one, 3-(3-[1,1'-biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-; Difenacoum; Diphenacoum; Neosorexa; Ratak, MFCD01632770, DIFENACOUM [MI], 3-(3-p-Diphenyl-1,2,3,4-tetrahydronaphth-1-yl) -4-hydroxycoumarin, DIPHENACOUM [HSDB], SCHEMBL122474, SCHEMBL122475, CHEMBL5416849, SCHEMBL29455127, SCHEMBL29904783, BDBM85791, CHEBI:80743, MSK23013, Difenacoum 10 microg/mL in Methanol, PP 580, AKOS015960905, Difenacoum 100 microg/mL in Methanol, FD01490, 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one, AC-12415, NS00015683, Difenacoum, PESTANAL(R), analytical standard, Q424775, 4-hydroxy-3-[3-(4-phenylphenyl)tetralin-1-yl]chromen-2-one, 3-(3-(4-Biphenylyl)-1,2,3,4-tetrahydro-1-naphthyl)-4-hydroxycoumarin, 3-(3-BIPHENYL-4-YL-1,2,3,4-TETRAHYDRO-1-NAPHTHYL)-4- HYDROXYCOUMARIN, 3-(3-Biphenyl-4-yl-1,2,3,4-tetrahydro-naphthalen-1-yl)-4-hydroxychr  omen-2-one, 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-, 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-[1,1'-Biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-chromen-2-one #, 3-[3-([1,1'-Biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
Theoretical properties:
molecular_formula: C31H24O3
molecular_weight: 444.5 g/mol
exact_mass: 444.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 34
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless crystals
color: Colorless crystals
odor: Odorless
boiling_point: 290 °C (decomposes before boiling)
melting_point: 215-217 °C
density: 1.27 at 21.5 °C
solubility: In water at 20 °C, 84 mg/L (pH 9.3); 2.5 mg/L (pH 7.3); 0.031 mg/L (pH 5.2)
vapor_pressure: 0.0000012 [mmHg]
Descriptions:
pubchem: Difenacoum is a member of benzenes, a member of naphthalenes and a ring assembly.
wikipedia: Difenacoum is an anticoagulant of the 4-hydroxycoumarin vitamin K antagonist type. It has anticoagulant effects and is used commercially as a rodenticide. It was first introduced in 1976 and first registered in the USA in 2007.