EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S8J68U4959
EPA CompTox	DTXSID1041346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S8J68U4959

EPA CompTox

DTXSID1041346


InChI Key	JSLBZIVMVVHMDJ-UHFFFAOYSA-N
Smiles	CCOC(=O)COc1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C10H10Cl2O3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3

InChI Key

JSLBZIVMVVHMDJ-UHFFFAOYSA-N

Smiles

CCOC(=O)COc1c(Cl)cc(Cl)cc1

InChI

InChI=1S/C10H10Cl2O3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3

Property Name	Value
Molecular Formula	C10H10Cl2O3
Molecular Weight	248.0
AlogP	2.94
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H10Cl2O3

Molecular Weight

248.0

AlogP

2.94

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	533-23-3
NORMAN SUSDAT
FDA SRS	S8J68U4959
PubChem	10780
ChemSpider	10324.0

Resources

Reference

CAS NUMBER

533-23-3

NORMAN SUSDAT

FDA SRS

S8J68U4959

PubChem

10780

ChemSpider

10324.0

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...

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Last update: Monday, 3 November 2025

2,4-D-ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References