EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7VN5YG6K42
EPA CompTox	DTXSID50206090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7VN5YG6K42

EPA CompTox

DTXSID50206090


InChI Key	AMQKCOCKRZUDKQ-UHFFFAOYSA-N
Smiles	Clc1ccccc1CC(=O)c1ccccc1
InChI	InChI=1S/C14H11ClO/c15-13-9-5-4-8-12(13)10-14(16)11-6-2-1-3-7-11/h1-9H,10H2

InChI Key

AMQKCOCKRZUDKQ-UHFFFAOYSA-N

Smiles

Clc1ccccc1CC(=O)c1ccccc1

InChI

InChI=1S/C14H11ClO/c15-13-9-5-4-8-12(13)10-14(16)11-6-2-1-3-7-11/h1-9H,10H2

Property Name	Value
Molecular Formula	C14H11Cl1O1
Molecular Weight	230.05
AlogP	3.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H11Cl1O1

Molecular Weight

230.05

AlogP

3.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	57479-60-4
NORMAN SUSDAT
FDA SRS	7VN5YG6K42
PubChem	93681
ChemSpider	72001.0

Resources

Reference

CAS NUMBER

57479-60-4

NORMAN SUSDAT

FDA SRS

7VN5YG6K42

PubChem

93681

ChemSpider

72001.0

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

2-(2-CHLOROPHENYL)-1-PHENYLETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References