EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OHS8K6J04I
EPA CompTox	DTXSID5022352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OHS8K6J04I

EPA CompTox

DTXSID5022352


InChI Key	YCYDXOVJXVALHY-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1
InChI	InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

InChI Key

YCYDXOVJXVALHY-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1

InChI

InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

Property Name	Value
Molecular Formula	C12H6Cl4O2
Molecular Weight	321.91
AlogP	5.38
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H6Cl4O2

Molecular Weight

321.91

AlogP

5.38

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13049-13-3
NORMAN SUSDAT
FDA SRS	OHS8K6J04I
PubChem	97032
ChemSpider	87597.0

Resources

Reference

CAS NUMBER

13049-13-3

NORMAN SUSDAT

FDA SRS

OHS8K6J04I

PubChem

97032

ChemSpider

87597.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3,3',5,5'-TETRACHLORO-4,4'-BIPHENYLDIOL

Structure

Physicochemical Descriptors

Cross References