EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R9YK3084VS
EPA CompTox	DTXSID3040302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R9YK3084VS

EPA CompTox

DTXSID3040302


InChI Key	ICOAEPDGFWLUTI-UHFFFAOYSA-N
Smiles	Clc1cc(Cl)c(c(Cl)c1)c1c(Cl)cc(Cl)cc1Cl
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

InChI Key

ICOAEPDGFWLUTI-UHFFFAOYSA-N

Smiles

Clc1cc(Cl)c(c(Cl)c1)c1c(Cl)cc(Cl)cc1Cl

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

Property Name	Value
Molecular Formula	C12H4Cl6
Molecular Weight	357.84
AlogP	7.27
Number of Rotational Bond	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H4Cl6

Molecular Weight

357.84

AlogP

7.27

Number of Rotational Bond

1.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	33979-03-2
NORMAN SUSDAT
FDA SRS	R9YK3084VS
PubChem	36647
ChemSpider	33666.0

Resources

Reference

CAS NUMBER

33979-03-2

NORMAN SUSDAT

FDA SRS

R9YK3084VS

PubChem

36647

ChemSpider

33666.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2',4,4',6,6'-HEXACHLOROBIPHENYL

Structure

Physicochemical Descriptors

Cross References