EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AN728VN3VU
EPA CompTox	DTXSID60182311

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AN728VN3VU

EPA CompTox

DTXSID60182311


InChI Key	JCAKQWYCRZDXTP-UHFFFAOYSA-N
Smiles	OCCOCCOc1c(Cl)c(Cl)c(c(Cl)c1Cl)c1c(Cl)c(Cl)c(OCCOCCO)c(Cl)c1Cl
InChI	InChI=1S/C20H18Cl8O6/c21-11-9(12(22)16(26)19(15(11)25)33-7-5-31-3-1-29)10-13(23)17(27)20(18(28)14(10)24)34-8-6-32-4-2-30/h29-30H,1-8H2

InChI Key

JCAKQWYCRZDXTP-UHFFFAOYSA-N

Smiles

OCCOCCOc1c(Cl)c(Cl)c(c(Cl)c1Cl)c1c(Cl)c(Cl)c(OCCOCCO)c(Cl)c1Cl

InChI

InChI=1S/C20H18Cl8O6/c21-11-9(12(22)16(26)19(15(11)25)33-7-5-31-3-1-29)10-13(23)17(27)20(18(28)14(10)24)34-8-6-32-4-2-30/h29-30H,1-8H2

Property Name	Value
Molecular Formula	C20H18Cl8O6
Molecular Weight	633.86
AlogP	7.36
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	77.38
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H18Cl8O6

Molecular Weight

633.86

AlogP

7.36

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

77.38

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	28031-44-9
NORMAN SUSDAT
FDA SRS	AN728VN3VU
PubChem	119799
ChemSpider	106968.0

Resources

Reference

CAS NUMBER

28031-44-9

NORMAN SUSDAT

FDA SRS

AN728VN3VU

PubChem

119799

ChemSpider

106968.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2'-((2,2',3,3',5,5',6,6'-OCTACHLORO(1,1'-BIPHENYL)-4,4'-DIYL)BIS(OXYETHANE-2,1-DIYLOXY))BISETHANOL

Structure

Physicochemical Descriptors

Cross References