EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8051881

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8051881


InChI Key	LOUIMJFJROISMD-XFXZXTDPSA-N
Smiles	CCOCC=C(C)CCC=C(C)C
InChI	InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

LOUIMJFJROISMD-XFXZXTDPSA-N

Smiles

CCOCC=C(C)CCC=C(C)C

InChI

InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

Property Name	Value
Molecular Formula	C12H22O
Molecular Weight	182.17
AlogP	3.72
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	9.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H22O

Molecular Weight

182.17

AlogP

3.72

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

9.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22882-89-9
NORMAN SUSDAT
PubChem	6436546
ChemSpider	4941173.0

Resources

Reference

CAS NUMBER

22882-89-9

NORMAN SUSDAT

PubChem

6436546

ChemSpider

4941173.0

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

(2Z)-1-ETHOXY-3,7-DIMETHYLOCTA-2,6-DIENE

Structure

Physicochemical Descriptors

Cross References