EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	JGMBHJNMQVKDMW-NSHDSACASA-N
Smiles	Clc1ccc(cc1Cl)[C@@H]1CCC(=O)c2ccccc12
InChI	InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1

InChI Key

JGMBHJNMQVKDMW-NSHDSACASA-N

Smiles

Clc1ccc(cc1Cl)[C@@H]1CCC(=O)c2ccccc12

InChI

InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1

Property Name	Value
Molecular Formula	C16H12Cl2O1
Molecular Weight	290.03
AlogP	5.1
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H12Cl2O1

Molecular Weight

290.03

AlogP

5.1

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	124379-29-9
NORMAN SUSDAT
PubChem	1474501
ChemSpider	1216375.0

Resources

Reference

CAS NUMBER

124379-29-9

NORMAN SUSDAT

PubChem

1474501

ChemSpider

1216375.0

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

(S)-4-(3,4-DICHLOROPHENYL)-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE

Structure

Physicochemical Descriptors

Cross References