EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5041354

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5041354


InChI Key	IRLJKGHTPKJLFX-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)CCCOc1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C16H22Cl2O4/c1-2-3-8-20-10-11-22-16(19)5-4-9-21-15-7-6-13(17)12-14(15)18/h6-7,12H,2-5,8-11H2,1H3

InChI Key

IRLJKGHTPKJLFX-UHFFFAOYSA-N

Smiles

CCCCOCCOC(=O)CCCOc1c(Cl)cc(Cl)cc1

InChI

InChI=1S/C16H22Cl2O4/c1-2-3-8-20-10-11-22-16(19)5-4-9-21-15-7-6-13(17)12-14(15)18/h6-7,12H,2-5,8-11H2,1H3

Property Name	Value
Molecular Formula	C16H22Cl2O4
Molecular Weight	348.09
AlogP	4.51
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	44.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H22Cl2O4

Molecular Weight

348.09

AlogP

4.51

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

44.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	32357-46-3
NORMAN SUSDAT
PubChem	36107
ChemSpider	33210.0

Resources

Reference

CAS NUMBER

32357-46-3

NORMAN SUSDAT

PubChem

36107

ChemSpider

33210.0

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-DB 2-BUTOXYETHYL ESTER

Structure

Physicochemical Descriptors

Cross References