EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XQ2F2Q9RWS
EPA CompTox	DTXSID60240864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XQ2F2Q9RWS

EPA CompTox

DTXSID60240864


InChI Key	CFAFOHRNOPBXBY-UHFFFAOYSA-N
Smiles	CCOC(COc1ccc(cc1)C(C)(C)CC)OCC
InChI	InChI=1S/C17H28O3/c1-6-17(4,5)14-9-11-15(12-10-14)20-13-16(18-7-2)19-8-3/h9-12,16H,6-8,13H2,1-5H3

InChI Key

CFAFOHRNOPBXBY-UHFFFAOYSA-N

Smiles

CCOC(COc1ccc(cc1)C(C)(C)CC)OCC

InChI

InChI=1S/C17H28O3/c1-6-17(4,5)14-9-11-15(12-10-14)20-13-16(18-7-2)19-8-3/h9-12,16H,6-8,13H2,1-5H3

Property Name	Value
Molecular Formula	C17H28O3
Molecular Weight	280.2
AlogP	4.15
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	27.69
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H28O3

Molecular Weight

280.2

AlogP

4.15

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

27.69

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94159-33-8
NORMAN SUSDAT
FDA SRS	XQ2F2Q9RWS
PubChem	3023840
ChemSpider	2289908.0

Resources

Reference

CAS NUMBER

94159-33-8

NORMAN SUSDAT

FDA SRS

XQ2F2Q9RWS

PubChem

3023840

ChemSpider

2289908.0

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

1-(2,2-DIETHOXYETHOXY)-4-(1,1-DIMETHYLPROPYL)BENZENE

Structure

Physicochemical Descriptors

Cross References