EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	8L96JCJ75Y
EPA CompTox	DTXSID10312146

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

8L96JCJ75Y

EPA CompTox

DTXSID10312146


InChI Key	ZXYAWONOWHSQRU-UHFFFAOYSA-N
Smiles	CCOC(=O)C1CCC(=O)CC1
InChI	InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3

InChI Key

ZXYAWONOWHSQRU-UHFFFAOYSA-N

Smiles

CCOC(=O)C1CCC(=O)CC1

InChI

InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3

Property Name	Value
Molecular Formula	C9H14O3
Molecular Weight	170.09
AlogP	1.31
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H14O3

Molecular Weight

170.09

AlogP

1.31

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	17159-79-4
NORMAN SUSDAT
FDA SRS	8L96JCJ75Y
PubChem	317638
ChemSpider	281142.0

Resources

Reference

CAS NUMBER

17159-79-4

NORMAN SUSDAT

FDA SRS

8L96JCJ75Y

PubChem

317638

ChemSpider

281142.0

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

ETHYL 4-OXOCYCLOHEXANECARBOXYLATE

Structure

Physicochemical Descriptors

Cross References