EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	541C7WS64R
EPA CompTox	DTXSID0046228

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

541C7WS64R

EPA CompTox

DTXSID0046228


InChI Key	NJDUWAXIURWWLN-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H

InChI Key

NJDUWAXIURWWLN-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H

Property Name	Value
Molecular Formula	C15H9Cl1O2
Molecular Weight	256.03
AlogP	3.5
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H9Cl1O2

Molecular Weight

256.03

AlogP

3.5

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1146-99-2
NORMAN SUSDAT
FDA SRS	541C7WS64R
PubChem	70846
ChemSpider	64010.0

Resources

Reference

CAS NUMBER

1146-99-2

NORMAN SUSDAT

FDA SRS

541C7WS64R

PubChem

70846

ChemSpider

64010.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CLORINDIONE

Structure

Physicochemical Descriptors

Cross References