EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID801024655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID801024655


InChI Key	YPIURPNVKACZQH-ACCUITESSA-N
Smiles	CCCCCC(/C=C/N1C=CN=C1)OCC2=CC=CC=C2
InChI	InChI=1S/C18H24N2O/c1-2-3-5-10-18(11-13-20-14-12-19-16-20)21-15-17-8-6-4-7-9-17/h4,6-9,11-14,16,18H,2-3,5,10,15H2,1H3/b13-11+

InChI Key

YPIURPNVKACZQH-ACCUITESSA-N

Smiles

CCCCCC(/C=C/N1C=CN=C1)OCC2=CC=CC=C2

InChI

InChI=1S/C18H24N2O/c1-2-3-5-10-18(11-13-20-14-12-19-16-20)21-15-17-8-6-4-7-9-17/h4,6-9,11-14,16,18H,2-3,5,10,15H2,1H3/b13-11+

Property Name	Value
Molecular Formula	C18H24N2O1
Molecular Weight	284.19
AlogP	4.52
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	27.05
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H24N2O1

Molecular Weight

284.19

AlogP

4.52

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

27.05

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	80614-27-3
NORMAN SUSDAT
PubChem	6436121
ChemSpider	4940791.0

Resources

Reference

CAS NUMBER

80614-27-3

NORMAN SUSDAT

PubChem

6436121

ChemSpider

4940791.0

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-((E)-3-(BENZYLOXY)-1-OCTENYL)IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References