EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72PZ8W7MLF
EPA CompTox	DTXSID70172440

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72PZ8W7MLF

EPA CompTox

DTXSID70172440


InChI Key	SEPXIBIESLXLJY-UHFFFAOYSA-N
Smiles	CCOC(Cc1ncc[nH]1)OCC
InChI	InChI=1S/C9H16N2O2/c1-3-12-9(13-4-2)7-8-10-5-6-11-8/h5-6,9H,3-4,7H2,1-2H3,(H,10,11)

InChI Key

SEPXIBIESLXLJY-UHFFFAOYSA-N

Smiles

CCOC(Cc1ncc[nH]1)OCC

InChI

InChI=1S/C9H16N2O2/c1-3-12-9(13-4-2)7-8-10-5-6-11-8/h5-6,9H,3-4,7H2,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H16N2O2
Molecular Weight	184.12
AlogP	1.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H16N2O2

Molecular Weight

184.12

AlogP

1.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

47.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	18999-43-4
NORMAN SUSDAT
FDA SRS	72PZ8W7MLF
PubChem	87888
ChemSpider	79291.0

Resources

Reference

CAS NUMBER

18999-43-4

NORMAN SUSDAT

FDA SRS

72PZ8W7MLF

PubChem

87888

ChemSpider

79291.0

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-DIETHOXYETHYL)-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References