EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10935859

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10935859


InChI Key	IQQMBEJKKYHXKS-UHFFFAOYSA-N
Smiles	ClC1=C(Cl)C(=C(Cl)C(Cl)=C1NCCO)C2=C(Cl)C(Cl)=C(NCCO)C(Cl)=C2Cl
InChI	InChI=1/C16H12Cl8N2O2/c17-7-5(8(18)12(22)15(11(7)21)25-1-3-27)6-9(19)13(23)16(26-2-4-28)14(24)10(6)20/h25-28H,1-4H2

InChI Key

IQQMBEJKKYHXKS-UHFFFAOYSA-N

Smiles

ClC1=C(Cl)C(=C(Cl)C(Cl)=C1NCCO)C2=C(Cl)C(Cl)=C(NCCO)C(Cl)=C2Cl

InChI

InChI=1/C16H12Cl8N2O2/c17-7-5(8(18)12(22)15(11(7)21)25-1-3-27)6-9(19)13(23)16(26-2-4-28)14(24)10(6)20/h25-28H,1-4H2

Property Name	Value
Molecular Formula	C16H12Cl8N2O2
Molecular Weight	543.84
AlogP	7.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	64.52
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C16H12Cl8N2O2

Molecular Weight

543.84

AlogP

7.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

64.52

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	15811-54-8
NORMAN SUSDAT
PubChem	85119

Resources

Reference

CAS NUMBER

15811-54-8

NORMAN SUSDAT

PubChem

85119

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'-(2,2',3,3',5,5',6,6'-OCTACHLOROBIPHENYL-4,4'-YLENEDIIMINO)DIETHANOL

Structure

Physicochemical Descriptors

Cross References