EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20343860

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20343860


InChI Key	XOIGZLJCLDWTQH-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(=C1)C(=O)C)Cl
InChI	InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3

InChI Key

XOIGZLJCLDWTQH-UHFFFAOYSA-N

Smiles

CC1=C(C=CC(=C1)C(=O)C)Cl

InChI

InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3

Property Name	Value
Molecular Formula	C9H9Cl1O1
Molecular Weight	168.03
AlogP	2.85
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9Cl1O1

Molecular Weight

168.03

AlogP

2.85

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	37074-39-8
NORMAN SUSDAT
PubChem	592743
ChemSpider	515272.0

Resources

Reference

CAS NUMBER

37074-39-8

NORMAN SUSDAT

PubChem

592743

ChemSpider

515272.0

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

1-(4-CHLORO-3-METHYLPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References