EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YPJ1YPA54D
EPA CompTox	DTXSID8047894

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YPJ1YPA54D

EPA CompTox

DTXSID8047894


InChI Key	OMWSZDODENFLSV-UHFFFAOYSA-N
Smiles	Oc1ccc(Cl)cc1C(=O)c2ccccc2
InChI	InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H

InChI Key

OMWSZDODENFLSV-UHFFFAOYSA-N

Smiles

Oc1ccc(Cl)cc1C(=O)c2ccccc2

InChI

InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H

Property Name	Value
Molecular Formula	C13H9Cl1O2
Molecular Weight	232.03
AlogP	3.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H9Cl1O2

Molecular Weight

232.03

AlogP

3.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85-19-8
NORMAN SUSDAT
FDA SRS	YPJ1YPA54D
PubChem	6799
ChemSpider	6541.0

Resources

Reference

CAS NUMBER

85-19-8

NORMAN SUSDAT

FDA SRS

YPJ1YPA54D

PubChem

6799

ChemSpider

6541.0

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

(5-CHLORO-2-HYDROXYPHENYL)PHENYLMETHANONE

Structure

Physicochemical Descriptors

Cross References