EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LBG36QR8FP
EPA CompTox	DTXSID00234323

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LBG36QR8FP

EPA CompTox

DTXSID00234323


InChI Key	YSBXHBNOIYKJKC-UHFFFAOYSA-N
Smiles	CCCCOCC(OCC)OCC
InChI	InChI=1S/C10H22O3/c1-4-7-8-11-9-10(12-5-2)13-6-3/h10H,4-9H2,1-3H3

InChI Key

YSBXHBNOIYKJKC-UHFFFAOYSA-N

Smiles

CCCCOCC(OCC)OCC

InChI

InChI=1S/C10H22O3/c1-4-7-8-11-9-10(12-5-2)13-6-3/h10H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C10H22O3
Molecular Weight	190.16
AlogP	2.2
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	27.69
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H22O3

Molecular Weight

190.16

AlogP

2.2

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

27.69

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	85168-88-3
NORMAN SUSDAT
FDA SRS	LBG36QR8FP
PubChem	3020469
ChemSpider	2287353.0

Resources

Reference

CAS NUMBER

85168-88-3

NORMAN SUSDAT

FDA SRS

LBG36QR8FP

PubChem

3020469

ChemSpider

2287353.0

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)BUTANE

Structure

Physicochemical Descriptors

Cross References