EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2034253

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2034253


InChI Key	CEEDFYRUPAWDOU-CHWSQXEVSA-N
Smiles	CCCC[C@@H](CC)COC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3/t12-,13-/m1/s1

InChI Key

CEEDFYRUPAWDOU-CHWSQXEVSA-N

Smiles

CCCC[C@@H](CC)COC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1

InChI

InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3/t12-,13-/m1/s1

Property Name	Value
Molecular Formula	C17H24Cl2O3
Molecular Weight	346.11
AlogP	5.52
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	35.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H24Cl2O3

Molecular Weight

346.11

AlogP

5.52

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

35.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	618446-52-9
NORMAN SUSDAT
PubChem	71391749
ChemSpider	34983465.0

Resources

Reference

CAS NUMBER

618446-52-9

NORMAN SUSDAT

PubChem

71391749

ChemSpider

34983465.0

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

(2R)-2-ETHYLHEXYL (2R)-2-(2,4-DICHLOROPHENOXY)PROPANOATE

Structure

Physicochemical Descriptors

Cross References