EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W2BVB81Q2G
EPA CompTox	DTXSID30240896

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W2BVB81Q2G

EPA CompTox

DTXSID30240896


InChI Key	JTOPPOKWSSPXIO-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)CCCOc1c(C)cc(Cl)cc1
InChI	InChI=1S/C17H25ClO4/c1-3-4-9-20-11-12-22-17(19)6-5-10-21-16-8-7-15(18)13-14(16)2/h7-8,13H,3-6,9-12H2,1-2H3

InChI Key

JTOPPOKWSSPXIO-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C17H25ClO4/c1-3-4-9-20-11-12-22-17(19)6-5-10-21-16-8-7-15(18)13-14(16)2/h7-8,13H,3-6,9-12H2,1-2H3

Property Name	Value
Molecular Formula	C17H25Cl1O4
Molecular Weight	328.14
AlogP	4.17
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

C17H25Cl1O4

Molecular Weight

328.14

AlogP

4.17

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

44.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94160-35-7
NORMAN SUSDAT
FDA SRS	W2BVB81Q2G
PubChem	3023901
ChemSpider	2289954.0

Resources

Reference

CAS NUMBER

94160-35-7

NORMAN SUSDAT

FDA SRS

W2BVB81Q2G

PubChem

3023901

ChemSpider

2289954.0

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-BUTOXYETHYL 4-(4-CHLORO-2-METHYLPHENOXY)BUTYRATE

Structure

Physicochemical Descriptors

Cross References