EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L8A3DLH5C2
EPA CompTox	DTXSID20168858

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L8A3DLH5C2

EPA CompTox

DTXSID20168858


InChI Key	FXSIZYWHUQEXPC-UHFFFAOYSA-N
Smiles	CC(=O)c1cc(Cl)c(O)c(Cl)c1
InChI	InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3

InChI Key

FXSIZYWHUQEXPC-UHFFFAOYSA-N

Smiles

CC(=O)c1cc(Cl)c(O)c(Cl)c1

InChI

InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3

Property Name	Value
Molecular Formula	C8H6Cl2O2
Molecular Weight	203.97
AlogP	2.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6Cl2O2

Molecular Weight

203.97

AlogP

2.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	17044-70-1
NORMAN SUSDAT
FDA SRS	L8A3DLH5C2
PubChem	86920
ChemSpider	78411.0

Resources

Reference

CAS NUMBER

17044-70-1

NORMAN SUSDAT

FDA SRS

L8A3DLH5C2

PubChem

86920

ChemSpider

78411.0

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

1-(3,5-DICHLORO-4-HYDROXYPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References