EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C6V2YD6VVM
EPA CompTox	DTXSID60178153

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C6V2YD6VVM

EPA CompTox

DTXSID60178153


InChI Key	KIEQOHOJVVIDNO-UHFFFAOYSA-N
Smiles	Clc1ccc2OCc3c(cccc3)C(=O)c2c1
InChI	InChI=1S/C14H9ClO2/c15-10-5-6-13-12(7-10)14(16)11-4-2-1-3-9(11)8-17-13/h1-7H,8H2

InChI Key

KIEQOHOJVVIDNO-UHFFFAOYSA-N

Smiles

Clc1ccc2OCc3c(cccc3)C(=O)c2c1

InChI

InChI=1S/C14H9ClO2/c15-10-5-6-13-12(7-10)14(16)11-4-2-1-3-9(11)8-17-13/h1-7H,8H2

Property Name	Value
Molecular Formula	C14H9Cl1O2
Molecular Weight	244.03
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H9Cl1O2

Molecular Weight

244.03

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	23560-69-2
NORMAN SUSDAT
FDA SRS	C6V2YD6VVM
PubChem	90163
ChemSpider	81396.0

Resources

Reference

CAS NUMBER

23560-69-2

NORMAN SUSDAT

FDA SRS

C6V2YD6VVM

PubChem

90163

ChemSpider

81396.0

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-CHLORODIBENZ(B,E)OXEPIN-11(6H)-ONE

Structure

Physicochemical Descriptors

Cross References