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70-30-4 molecular structure
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3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

ChemBase ID: 636
Molecular Formular: C13H6Cl6O2
Molecular Mass: 406.90354
Monoisotopic Mass: 403.84989551
SMILES and InChIs

SMILES:
Clc1c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c(O)c(Cl)cc1Cl
Canonical SMILES:
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl
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
InChIKey:
ACGUYXCXAPNIKK-UHFFFAOYSA-N

Cite this record

CBID:636 http://www.chembase.cn/molecule-636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
IUPAC Traditional name
pre-OP
hexachlorophene
Brand Name
AT-7
Acigena
Almederm
Bilevon
Bivelon
Compound G-11
Cotofilm
Dermadex
Dial
Distodin
E-Z Scrub
Eleven
Exofene
Fascol
Fesia-Sin
Fomac
Fostril
G-Eleven
G-II
Gamophen
Gamophene
Germa-Medica
HCP
Hexa-Germ
Hexabalm
Hexachlorofen
Hexachlorophane
Hexachlorophen
Hexachlorophene, Pharma
Hexafen
Hexascrub
Hexazinone
Hexide
Hexophene
Hexosan
Isobac
Isobac 20
Nabac
Nabac 25 Ec
Neosept V
Phiso-Scrub
Phisodan
Phisohex
Pre-Op
Rcra Waste Number U132
Ritosept
Scrubteam Surgical Spongebrush
Septi-Soft
Septisol
Septofen
Soy-Dome
Ster-Zac
Steral
Steraskin
Surgi-Cen
Surgi-Cin
Surofene
Tersaseptic
Trichlorophene
Turgex
Synonyms
Hexachlorophene
Hexachlorophene
2,2'-Methylene-bis-[3,4,6-trichlorophenol]
2,2′-Methylenebis(3,4,6-trichlorophenol)
2,2’-Methylenebis-[3,4,6-trichlorophenol]
2,2',3,3',5,5'-Hexachloro-6,6'-dihydroxydiphenylmethane
Acigena
Almederm
B 32
Bilevon
Bis(2-hydroxy-3,5,6-trichlorophenyl)methane
Gamophene
Germa-Medica
Hexabalm
Hexachlorofen
Hexachlorophen
NSC 49115
NSC 9887
6,6'-Methylenebis(2,4,5-trichlorophenol)
2,2′-亚甲基双(3,4,6-三氯苯酚)
六氯酚
CAS Number
70-30-4
EC Number
200-733-8
MDL Number
MFCD00002171
Beilstein Number
2064407
PubChem SID
46505858
160964099
24869046
24895645
PubChem CID
3598

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 5.153373  H Acceptors
H Donor LogD (pH = 5.5) 6.580989 
LogD (pH = 7.4) 5.1763735  Log P 7.082177 
Molar Refractivity 88.5858 cm3 Polarizability 34.521233 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P 6.77  LOG S -5.97 
Solubility (Water) 4.33e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
140 mg/L expand Show data source
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
off-white to tan crystalline expand Show data source
Melting Point
159-161°C expand Show data source
161-164 °C expand Show data source
163-165 °C(lit.) expand Show data source
166 - 167 deg. C. expand Show data source
Hydrophobicity(logP)
6.3 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
SM0700000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2875 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
24/25-50/53 expand Show data source
R:24/25-50/53 expand Show data source
Safety Statements
20-37-45-60-61 expand Show data source
S:20-37-45-60-61 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
151 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H410 expand Show data source
GHS Precautionary statements
P273-P280-P301 + P310-P312-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2875 6.1/PG 3 expand Show data source
Purity
≥98.0% (T) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH2[C6H(Cl)3OH]2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02190213 external link
Crystalline
Off-white to tan crystals
DrugBank - DB00756 external link
Item Information
Drug Groups approved
Description A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797)
Indication For use as a surgical scrub and a bacteriostatic skin cleanser. It may also be used to control an outbreak of gram-positive infection where other infection control procedures have been unsuccessful.
Pharmacology Hexachlorophene, a detergent cleanser, is an antibacterial sudsing emulsion for topical administration. It is a bacteriostatic cleansing agent. It cleanses the skin thoroughly and has bacteriostatic action against staphylococci and other gram-positive bacteria. Cumulative antibacterial action develops with repeated use. Cleansing with alcohol or soaps containing alcohol removes the antibacterial residue.
Toxicity Oral, rat LD50: 66 mg/kg. Signs of overdose include anorexia, vomiting, abdominal cramps, diarrhea, dehydration, convulsions, hypotension, and shock, and in several reported instances, fatalities.
Affected Organisms
Enteric bacteria and other eubacteria
Absorption Detectable blood levels of hexachlorophene following absorption through intact skin have been found in subjects who regularly scrubbed with hexachlorophene.
Protein Binding 92%
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich - H4625 external link
包装
500 g in poly bottle
Sigma Aldrich - 45526 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - H290810 external link
Used as an antiseptic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gaines, T.B. and Linder, R.E.: Fundam. Appl. Toxicol., 7, 299 (1986)
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PATENTS

PATENTS

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