EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9FBH8T66XQ
EPA CompTox	DTXSID60866826

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9FBH8T66XQ

EPA CompTox

DTXSID60866826


InChI Key	BARWQAWUANUTNS-UHFFFAOYSA-N
Smiles	COC(C)(CCC=C(C)C)C=C
InChI	InChI=1S/C11H20O/c1-6-11(4,12-5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

InChI Key

BARWQAWUANUTNS-UHFFFAOYSA-N

Smiles

COC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C11H20O/c1-6-11(4,12-5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

Property Name	Value
Molecular Formula	C11H20O1
Molecular Weight	168.15
AlogP	3.32
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	9.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H20O1

Molecular Weight

168.15

AlogP

3.32

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

9.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	60763-44-2
NORMAN SUSDAT
FDA SRS	9FBH8T66XQ
PubChem	108507
ChemSpider	97563.0

Resources

Reference

CAS NUMBER

60763-44-2

NORMAN SUSDAT

FDA SRS

9FBH8T66XQ

PubChem

108507

ChemSpider

97563.0

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

1,6-OCTADIENE, 3-METHOXY-3,7-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References