EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z4YYF101N3
EPA CompTox	DTXSID0074184

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z4YYF101N3

EPA CompTox

DTXSID0074184


InChI Key	MTCPZNVSDFCBBE-UHFFFAOYSA-N
Smiles	Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cccc1Cl
InChI	InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H

InChI Key

MTCPZNVSDFCBBE-UHFFFAOYSA-N

Smiles

Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cccc1Cl

InChI

InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H

Property Name	Value
Molecular Formula	C12H5Cl5
Molecular Weight	323.88
AlogP	6.62
Number of Rotational Bond	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H5Cl5

Molecular Weight

323.88

AlogP

6.62

Number of Rotational Bond

1.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	56558-16-8
NORMAN SUSDAT
FDA SRS	Z4YYF101N3
PubChem	91662
ChemSpider	82765.0

Resources

Reference

CAS NUMBER

56558-16-8

NORMAN SUSDAT

FDA SRS

Z4YYF101N3

PubChem

91662

ChemSpider

82765.0

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',4,6,6'-PENTACHLOROBIPHENYL

Structure

Physicochemical Descriptors

Cross References