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 bridged diphenyl fungicides
bridged diphenyl acaricides
Bactericides

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



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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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