hexachlorophene

Identification (Source:EPA,EU)

ID 125
Name hexachlorophene
CAS 70-30-04
IUPAC 2,2′-methylenebis(3,4,6-trichlorophenol)
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
CIPAC 8171
EPA Code 044901
Formula C13H6Cl6O2
SMILES OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl
Status Not Approved

Classification

Mode of Action Broad-spectrum, topical anti-infective, anti-bacterial agent
Pesticide Type Fungicide, Microbiocide
Chemical Group Phenol
Classification Bactericides
bridged diphenyl fungicides
bridged diphenyl acaricides

Properties (Source:PubChem)

Molecular Weight 406.90
Physical State White crystalline powder
AlogP 7.307
H-Bond Donor 2
H-Bond Acceptor 2
Surface Area 334.5
Polar Surface Area 40.46

Structure



ChemMapper Search Option (Docunmentation of ChemMapper)

3D similarity method

2D similarity method

Compound Database



Bioactivity Database

KEGG (5,928)

PDB (7,072)


Similarity Threshold

Ecotoxicology (Source:PPDB,IPM)

Species Method Study Time Dose Type Value
Aquatic invertebrates Acute 48 hour EC50 0.008 mg l-1
Birds Acute LD50 575 mg kg-1
Fish Acute 96 hour LC50 0.021 mg l-1
Mammals Acute oral LD50 56 mg kg-1
Bio-concentration factor BCF 3000
Bio-concentration factor CT50 Not available days
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