H3P

2,2'-methanediylbis(3,4,6-trichlorophenol)

Created:	2008-11-04
Last modified:	2011-06-04

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1 entries where H3P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	12

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Chemical Component Summary
Name	2,2'-methanediylbis(3,4,6-trichlorophenol)
Systematic Name (OpenEye OEToolkits)	3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methyl]phenol
Formula	C₁₃ H₆ Cl₆ O₂
Molecular Weight	406.904
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(c(O)c(Cl)cc1Cl)Cc2c(O)c(Cl)cc(Cl)c2Cl
SMILES	CACTVS	3.341	Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
Canonical SMILES	CACTVS	3.341	Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
InChI	InChI	1.03	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	InChI	1.03	ACGUYXCXAPNIKK-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB00756
Name	Hexachlorophene
Groups	approved withdrawn
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)
Synonyms	2,2'-dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane 2,2'-methylenebis(3,4,6-trichlorophenol) Hexachlorophene 2,2',3,3',5,5'-hexachloro-6,6'-dihydroxydiphenylmethane hexachlorophène bis(3,5,6-trichloro-2-hydroxyphenyl)methane Hexachlorophenum Hexaclorofeno bis(2-hydroxy-3,5,6-trichlorophenyl)methane 2,2'-methanediylbis(3,4,6-trichlorophenol) 2,2'-dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane
Brand Names	Sapoderm Phisohex
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.
Categories	Anti-Infective Agents Anti-Infective Agents, Local Antiseptics and Disinfectants Benzene Derivatives Chlorobenzenes Chlorophenols Dermatologicals Drugs causing inadvertant photosensitivity Phenol and Derivatives Phenols Photosensitizing Agents
ATC-Code	D08AE01
CAS number	70-30-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
D-lactate dehydrogenase	MSSMTTTDNKAFLNELARLVGSSHLLTDPAKTARYRKGFRSGQGDALAVV...	unknown	inhibitor
Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial	MAVLWRLSAVCGALGGRALLLRTPVVRPAHISAFLQDRPIPEWCGVQHIH...	unknown	inhibitor
Glutamate dehydrogenase 1, mitochondrial	MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAAR...	unknown	inhibitor
Estrogen receptor alpha	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682