EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LH750S39FX
EPA CompTox	DTXSID5022350

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LH750S39FX

EPA CompTox

DTXSID5022350


InChI Key	RESKVBRHSNTJNG-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H

InChI Key

RESKVBRHSNTJNG-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H

Property Name	Value
Molecular Formula	C12H6Cl4O1
Molecular Weight	305.92
AlogP	5.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H6Cl4O1

Molecular Weight

305.92

AlogP

5.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	67651-34-7
NORMAN SUSDAT
FDA SRS	LH750S39FX
PubChem	105101
ChemSpider	94825.0

Resources

Reference

CAS NUMBER

67651-34-7

NORMAN SUSDAT

FDA SRS

LH750S39FX

PubChem

105101

ChemSpider

94825.0

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

2,3,4,5-TETRACHLORO-4'-BIPHENYLOL

Structure

Physicochemical Descriptors

Cross References