EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99HEX58QCP
EPA CompTox	DTXSID40200183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99HEX58QCP

EPA CompTox

DTXSID40200183


InChI Key	IUAXUYMFMHJWHL-UHFFFAOYSA-N
Smiles	CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCl
InChI	InChI=1S/C12H14Cl2O3/c1-12(2,11(15)16-8-7-13)17-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3

InChI Key

IUAXUYMFMHJWHL-UHFFFAOYSA-N

Smiles

CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCl

InChI

InChI=1S/C12H14Cl2O3/c1-12(2,11(15)16-8-7-13)17-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C12H14Cl2O3
Molecular Weight	276.03
AlogP	3.28
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14Cl2O3

Molecular Weight

276.03

AlogP

3.28

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	52161-12-3
NORMAN SUSDAT
FDA SRS	99HEX58QCP
PubChem	104099
ChemSpider	93984.0

Resources

Reference

CAS NUMBER

52161-12-3

NORMAN SUSDAT

FDA SRS

99HEX58QCP

PubChem

104099

ChemSpider

93984.0

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-CHLOROETHYL 2-(4-CHLOROPHENOXY)-2-METHYLPROPIONATE

Structure

Physicochemical Descriptors

Cross References