EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J4208P23MD
EPA CompTox	DTXSID90240716

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J4208P23MD

EPA CompTox

DTXSID90240716


InChI Key	QLDYVILRXZAYKD-UHFFFAOYSA-N
Smiles	Cc1cc(O)c(cc1Cl)C(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C14H10Cl2O2/c1-8-6-13(17)11(7-12(8)16)14(18)9-2-4-10(15)5-3-9/h2-7,17H,1H3

InChI Key

QLDYVILRXZAYKD-UHFFFAOYSA-N

Smiles

Cc1cc(O)c(cc1Cl)C(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C14H10Cl2O2/c1-8-6-13(17)11(7-12(8)16)14(18)9-2-4-10(15)5-3-9/h2-7,17H,1H3

Property Name	Value
Molecular Formula	C14H10Cl2O2
Molecular Weight	280.01
AlogP	4.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10Cl2O2

Molecular Weight

280.01

AlogP

4.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94134-54-0
NORMAN SUSDAT
FDA SRS	J4208P23MD
PubChem	3023681
ChemSpider	2289796.0

Resources

Reference

CAS NUMBER

94134-54-0

NORMAN SUSDAT

FDA SRS

J4208P23MD

PubChem

3023681

ChemSpider

2289796.0

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-HYDROXY-4-METHYLPHENYL) (4-CHLOROPHENYL) KETONE

Structure

Physicochemical Descriptors

Cross References