EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B9Y8A3C77T
EPA CompTox	DTXSID30202191

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B9Y8A3C77T

EPA CompTox

DTXSID30202191


InChI Key	OCZRLOJECISNAO-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C1CC(=O)OC(=O)C1
InChI	InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2

InChI Key

OCZRLOJECISNAO-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C1CC(=O)OC(=O)C1

InChI

InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2

Property Name	Value
Molecular Formula	C11H9Cl1O3
Molecular Weight	224.02
AlogP	2.29
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H9Cl1O3

Molecular Weight

224.02

AlogP

2.29

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	53911-68-5
NORMAN SUSDAT
FDA SRS	B9Y8A3C77T
PubChem	104639
ChemSpider	94179.0

Resources

Reference

CAS NUMBER

53911-68-5

NORMAN SUSDAT

FDA SRS

B9Y8A3C77T

PubChem

104639

ChemSpider

94179.0

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

4-(4-CHLOROPHENYL)DIHYDRO-2H-PYRAN-2,6(3H)-DIONE

Structure

Physicochemical Descriptors

Cross References