3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

C13H6Cl6O2 — CID 3598

💊View drug profile → hexachlorophene
IUPAC3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=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
InChIKeyACGUYXCXAPNIKK-UHFFFAOYSA-N
MW406.91 g/mol
LogP6.61
Rot. Bonds2

About 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol (PubChem CID 3598) has the molecular formula C13H6Cl6O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
PubChem CID3598
Molecular FormulaC13H6Cl6O2
Molecular Weight406.91 g/mol
Exact Mass403.85
IUPAC Name3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=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
InChIKeyACGUYXCXAPNIKK-UHFFFAOYSA-N
XLogP6.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Tetrachlorophene
CID 16023
2,3,3',4',5-Pentachloro-4-hydroxybiphenyl
CID 177947
4-OH-2',3,3',4',5'-pentachlorobiphenyl
CID 644180
2,2',4',5,5'-Pentachlorobiphenyl-4-ol
CID 6453821
2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl
CID 119518
3,3',5,5'-Tetrachloro-1,1'-biphenyl-2,2'-diol
CID 89115
2,2'-methylenebis(3,4,6-trichlorophenol) monosodium salt
CID 23669625
Phenol, 2,2'-methylenebis(3,5,6-trichloro-
CID 209168
2-Benzyl-4,6-dichlorophenol
CID 88155
2,4-Dichloro-6-[(3-chloro-2-hydroxyphenyl)methyl]phenol
CID 257457
3,4,6-Trichloro-2-(2,5-dichloro-6-hydroxy-3-methylbenzyl)phenol
CID 46226675
2,2',3,3',4',5-Hexachloro-4-biphenylol
CID 178004

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The IUPAC name of 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol (CID 3598) is 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol is Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The InChIKey is ACGUYXCXAPNIKK-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol has a molecular weight of 406.91 g/mol, XLogP of 6.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 3598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).