EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9069429

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9069429


InChI Key	MPKOLWUWOADQCX-UHFFFAOYSA-N
Smiles	CCCCCC(=C/c1ccccc1)C(OCC)OCC
InChI	InChI=1S/C18H28O2/c1-4-7-9-14-17(18(19-5-2)20-6-3)15-16-12-10-8-11-13-16/h8,10-13,15,18H,4-7,9,14H2,1-3H3

InChI Key

MPKOLWUWOADQCX-UHFFFAOYSA-N

Smiles

CCCCCC(=C/c1ccccc1)C(OCC)OCC

InChI

InChI=1S/C18H28O2/c1-4-7-9-14-17(18(19-5-2)20-6-3)15-16-12-10-8-11-13-16/h8,10-13,15,18H,4-7,9,14H2,1-3H3

Property Name	Value
Molecular Formula	C18H28O2
Molecular Weight	276.21
AlogP	5.05
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	18.46
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H28O2

Molecular Weight

276.21

AlogP

5.05

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

18.46

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	60763-41-9
NORMAN SUSDAT
PubChem	5875676
ChemSpider	4730977.0

Resources

Reference

CAS NUMBER

60763-41-9

NORMAN SUSDAT

PubChem

5875676

ChemSpider

4730977.0

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

2-DIETHOXYMETHYL-1-PHENYLHEPT-1-ENE

Structure

Physicochemical Descriptors

Cross References