Chemical Components in the PDB

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H3P : Summary

Code

H3P

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-methanediylbis(3,4,6-trichlorophenol)
OpenEye OEToolkits 1.5.0 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methyl]phenol

Formula

C13 H6 Cl6 O2

Formal charge

0

Molecular weight

406.904 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC 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

IUPAC InChI key

ACGUYXCXAPNIKK-UHFFFAOYSA-N
H3P

wwPDB Information

Atom count

27 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned