Hexachlorophene
  • CAS Number 70-30-4
  • Catalog Number io-2486
  • Classification Aryl Halides
  • Molecular Weight 406.9000
  • SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
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Hexachlorophene is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an antiseptic drug, an acaricide, an antibacterial agent and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide.

1 hexachlorophene
2 Hexachlorofen
3 Nabac
4 pHisoHex
5 Hexachlorophen
Molecular Formula C13H6Cl6O2
Canonical SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
Isomeric SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
Molecular Weight 406.9000
InChIKey ACGUYXCXAPNIKK-UHFFFAOYSA-N
InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
XLogP 7.5000
ExactMass 405.8469
MonoisotopicMass 403.8499
TPSA 40.5000
Complexity 328.0000
Charge 0.0000
HBondDonorCount 2
HBondAcceptorCount 2
RotatableBondCount 2
HeavyAtomCount 21
IsotopeAtomCount 0
AtomStereoCount 0
DefinedAtomStereoCount 0
UndefinedAtomStereoCount 0
BondStereoCount 0
DefinedBondStereoCount 0
UndefinedBondStereoCount 0
CovalentUnitCount 1
PatentCount 35660
PatentFamilyCount 11187
LiteratureCount 3057