EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BU0U0V23NM
EPA CompTox	DTXSID40178474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BU0U0V23NM

EPA CompTox

DTXSID40178474


InChI Key	QJKUIUCQENFWSS-UHFFFAOYSA-N
Smiles	CCOC1(CCCC1)OCC
InChI	InChI=1S/C9H18O2/c1-3-10-9(11-4-2)7-5-6-8-9/h3-8H2,1-2H3

InChI Key

QJKUIUCQENFWSS-UHFFFAOYSA-N

Smiles

CCOC1(CCCC1)OCC

InChI

InChI=1S/C9H18O2/c1-3-10-9(11-4-2)7-5-6-8-9/h3-8H2,1-2H3

Property Name	Value
Molecular Formula	C9H18O2
Molecular Weight	158.13
AlogP	2.33
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H18O2

Molecular Weight

158.13

AlogP

2.33

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	23786-93-8
NORMAN SUSDAT
FDA SRS	BU0U0V23NM
PubChem	90268
ChemSpider	81493.0

Resources

Reference

CAS NUMBER

23786-93-8

NORMAN SUSDAT

FDA SRS

BU0U0V23NM

PubChem

90268

ChemSpider

81493.0

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

1,1-DIETHOXYCYCLOPENTANE

Structure

Physicochemical Descriptors

Cross References