EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M054QZ572Y
EPA CompTox	DTXSID4062066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M054QZ572Y

EPA CompTox

DTXSID4062066


InChI Key	URELEWKDONECLX-UHFFFAOYSA-N
Smiles	CCCOC(=O)COc1ccc(Cl)cc1Cl
InChI	InChI=1S/C11H12Cl2O3/c1-2-5-15-11(14)7-16-10-4-3-8(12)6-9(10)13/h3-4,6H,2,5,7H2,1H3

InChI Key

URELEWKDONECLX-UHFFFAOYSA-N

Smiles

CCCOC(=O)COc1ccc(Cl)cc1Cl

InChI

InChI=1S/C11H12Cl2O3/c1-2-5-15-11(14)7-16-10-4-3-8(12)6-9(10)13/h3-4,6H,2,5,7H2,1H3

Property Name	Value
Molecular Formula	C11H12Cl2O3
Molecular Weight	262.02
AlogP	3.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	35.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H12Cl2O3

Molecular Weight

262.02

AlogP

3.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

35.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1928-61-6
NORMAN SUSDAT
FDA SRS	M054QZ572Y
PubChem	16001
ChemSpider	15202.0

Resources

Reference

CAS NUMBER

1928-61-6

NORMAN SUSDAT

FDA SRS

M054QZ572Y

PubChem

16001

ChemSpider

15202.0

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

2,4-D PROPYL ESTER

Structure

Physicochemical Descriptors

Cross References