2,4,6,2',4',6'-hexachlorobiphenyl - PubChem Public Chemical Database

2,4,6,2',4',6'-hexachlorobiphenyl - Compound Summary (CID 36647)

Table of Contents

Drug and Chemical Information

Drug and Chemical Information: (Total:1)

Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature

Properties Computed from Structure:

Molecular Weight	360.87816 [g/mol]
Molecular Formula	C₁₂H₄Cl₆
XLogP3	7.3
H-Bond Donor	0
H-Bond Acceptor	0
Rotatable Bond Count	1
Exact Mass	359.841466
MonoIsotopic Mass	357.844416
Topological Polar Surface Area	0
Heavy Atom Count	18
Formal Charge	0
Complexity	234
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 1,3,5-trichloro-2-(2,4,6-trichlorophenyl)benzene
Canonical SMILES: C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl
InChI: InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-
4H

InChIKey: ICOAEPDGFWLUTI-UHFFFAOYSA-N

Compound Information:

CID 36647

Create Date: 2005-03-27

Similar Compounds: 133 Links

Similar Conformers: 7701 Links View Conformers